N-[4-(5-cyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-fluoropropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-hydroxypropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(7-iodo-5-isocyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[6-(5-isocyano-1,3-benzoxazol-2-yl)-3-pyridinyl]-2,3-dihydrobenzo[f][1]benzofuran-2-carboxamide;N-[4-(5-isocyano-7-morpholin-4-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(5-isocyano-7-piperidin-1-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;methyl 5-isocyano-2-[4-[[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]phenyl]-1,3-benzoxazole-7-carboxylate

C232H198F22IN41O21 — CID 160669349

IUPACN-[4-(5-cyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-fluoropropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-hydroxypropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(7-iodo-5-isocyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[6-(5-isocyano-1,3-benzoxazol-2-yl)-3-pyridinyl]-2,3-dihydrobenzo[f][1]benzofuran-2-carboxamide;N-[4-(5-isocyano-7-morpholin-4-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(5-isocyano-7-piperidin-1-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;methyl 5-isocyano-2-[4-[[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]phenyl]-1,3-benzoxazole-7-carboxylate
SMILESN#Cc1ccc2oc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(C(=O)OC)c2oc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(C(C)(C)F)c2oc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(C(C)(C)O)c2oc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(I)c2oc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(N2CCCCC2)c2oc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(N2CCOCC2)c2oc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nc2c1.[C-]#[N+]c1ccc2oc(-c3ccc(NC(=O)C4Cc5cc6ccccc6cc5O4)cn3)nc2c1
InChIInChI=1S/C32H31F3N6O2.C31H29F3N6O3.C30H27F4N5O2.C30H28F3N5O3.C29H24F3N5O4.C27H21F3IN5O2.C27H22F3N5O2.C26H16N4O3/c1-36-25-19-27-30(28(20-25)41-13-3-2-4-14-41)43-31(38-27)22-5-9-24(10-6-22)37-29(42)21-39-15-17-40(18-16-39)26-11-7-23(8-12-26)32(33,34)35;1-35-24-18-26-29(27(19-24)40-14-16-42-17-15-40)43-30(37-26)21-2-6-23(7-3-21)36-28(41)20-38-10-12-39(13-11-38)25-8-4-22(5-9-25)31(32,33)34;1-29(2,31)24-16-22(35-3)17-25-27(24)41-28(37-25)19-4-8-21(9-5-19)36-26(40)18-38-12-14-39(15-13-38)23-10-6-20(7-11-23)30(32,33)34;1-29(2,40)24-16-22(34-3)17-25-27(24)41-28(36-25)19-4-8-21(9-5-19)35-26(39)18-37-12-14-38(15-13-37)23-10-6-20(7-11-23)30(31,32)33;1-33-21-15-23(28(39)40-2)26-24(16-21)35-27(41-26)18-3-7-20(8-4-18)34-25(38)17-36-11-13-37(14-12-36)22-9-5-19(6-10-22)29(30,31)32;1-32-20-14-22(31)25-23(15-20)34-26(38-25)17-2-6-19(7-3-17)33-24(37)16-35-10-12-36(13-11-35)21-8-4-18(5-9-21)27(28,29)30;28-27(29,30)20-4-8-22(9-5-20)35-13-11-34(12-14-35)17-25(36)32-21-6-2-19(3-7-21)26-33-23-15-18(16-31)1-10-24(23)37-26;1-27-18-7-9-22-21(13-18)30-26(33-22)20-8-6-19(14-28-20)29-25(31)24-12-17-10-15-4-2-3-5-16(15)11-23(17)32-24/h5-12,19-20H,2-4,13-18,21H2,(H,37,42);2-9,18-19H,10-17,20H2,(H,36,41);4-11,16-17H,12-15,18H2,1-2H3,(H,36,40);4-11,16-17,40H,12-15,18H2,1-2H3,(H,35,39);3-10,15-16H,11-14,17H2,2H3,(H,34,38);2-9,14-15H,10-13,16H2,(H,33,37);1-10,15H,11-14,17H2,(H,32,36);2-11,13-14,24H,12H2,(H,29,31)
InChIKeyRMSLLABQPQPRLX-UHFFFAOYSA-N
MW4441.26 g/mol
LogP48.28
Rot. Bonds43

About N-[4-(5-cyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-fluoropropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-hydroxypropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(7-iodo-5-isocyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[6-(5-isocyano-1,3-benzoxazol-2-yl)-3-pyridinyl]-2,3-dihydrobenzo[f][1]benzofuran-2-carboxamide;N-[4-(5-isocyano-7-morpholin-4-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(5-isocyano-7-piperidin-1-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;methyl 5-isocyano-2-[4-[[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]phenyl]-1,3-benzoxazole-7-carboxylate

N-[4-(5-cyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-fluoropropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-hydroxypropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(7-iodo-5-isocyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[6-(5-isocyano-1,3-benzoxazol-2-yl)-3-pyridinyl]-2,3-dihydrobenzo[f][1]benzofuran-2-carboxamide;N-[4-(5-isocyano-7-morpholin-4-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(5-isocyano-7-piperidin-1-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;methyl 5-isocyano-2-[4-[[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]phenyl]-1,3-benzoxazole-7-carboxylate (PubChem CID 160669349) has the molecular formula C232H198F22IN41O21 and a molecular weight of 4441.26 g/mol. Its IUPAC name is N-[4-(5-cyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-fluoropropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-hydroxypropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(7-iodo-5-isocyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[6-(5-isocyano-1,3-benzoxazol-2-yl)-3-pyridinyl]-2,3-dihydrobenzo[f][1]benzofuran-2-carboxamide;N-[4-(5-isocyano-7-morpholin-4-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(5-isocyano-7-piperidin-1-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;methyl 5-isocyano-2-[4-[[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]phenyl]-1,3-benzoxazole-7-carboxylate.

Molecular Properties

Compound NameN-[4-(5-cyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-fluoropropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-hydroxypropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(7-iodo-5-isocyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[6-(5-isocyano-1,3-benzoxazol-2-yl)-3-pyridinyl]-2,3-dihydrobenzo[f][1]benzofuran-2-carboxamide;N-[4-(5-isocyano-7-morpholin-4-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(5-isocyano-7-piperidin-1-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;methyl 5-isocyano-2-[4-[[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]phenyl]-1,3-benzoxazole-7-carboxylate
PubChem CID160669349
Molecular FormulaC232H198F22IN41O21
Molecular Weight4441.26 g/mol
Exact Mass4438.44
IUPAC NameN-[4-(5-cyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-fluoropropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-hydroxypropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(7-iodo-5-isocyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[6-(5-isocyano-1,3-benzoxazol-2-yl)-3-pyridinyl]-2,3-dihydrobenzo[f][1]benzofuran-2-carboxamide;N-[4-(5-isocyano-7-morpholin-4-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(5-isocyano-7-piperidin-1-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;methyl 5-isocyano-2-[4-[[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]phenyl]-1,3-benzoxazole-7-carboxylate
SMILESN#Cc1ccc2oc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(C(=O)OC)c2oc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(C(C)(C)F)c2oc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(C(C)(C)O)c2oc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(I)c2oc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(N2CCCCC2)c2oc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(N2CCOCC2)c2oc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nc2c1.[C-]#[N+]c1ccc2oc(-c3ccc(NC(=O)C4Cc5cc6ccccc6cc5O4)cn3)nc2c1
InChIInChI=1S/C32H31F3N6O2.C31H29F3N6O3.C30H27F4N5O2.C30H28F3N5O3.C29H24F3N5O4.C27H21F3IN5O2.C27H22F3N5O2.C26H16N4O3/c1-36-25-19-27-30(28(20-25)41-13-3-2-4-14-41)43-31(38-27)22-5-9-24(10-6-22)37-29(42)21-39-15-17-40(18-16-39)26-11-7-23(8-12-26)32(33,34)35;1-35-24-18-26-29(27(19-24)40-14-16-42-17-15-40)43-30(37-26)21-2-6-23(7-3-21)36-28(41)20-38-10-12-39(13-11-38)25-8-4-22(5-9-25)31(32,33)34;1-29(2,31)24-16-22(35-3)17-25-27(24)41-28(37-25)19-4-8-21(9-5-19)36-26(40)18-38-12-14-39(15-13-38)23-10-6-20(7-11-23)30(32,33)34;1-29(2,40)24-16-22(34-3)17-25-27(24)41-28(36-25)19-4-8-21(9-5-19)35-26(39)18-37-12-14-38(15-13-37)23-10-6-20(7-11-23)30(31,32)33;1-33-21-15-23(28(39)40-2)26-24(16-21)35-27(41-26)18-3-7-20(8-4-18)34-25(38)17-36-11-13-37(14-12-36)22-9-5-19(6-10-22)29(30,31)32;1-32-20-14-22(31)25-23(15-20)34-26(38-25)17-2-6-19(7-3-17)33-24(37)16-35-10-12-36(13-11-35)21-8-4-18(5-9-21)27(28,29)30;28-27(29,30)20-4-8-22(9-5-20)35-13-11-34(12-14-35)17-25(36)32-21-6-2-19(3-7-21)26-33-23-15-18(16-31)1-10-24(23)37-26;1-27-18-7-9-22-21(13-18)30-26(33-22)20-8-6-19(14-28-20)29-25(31)24-12-17-10-15-4-2-3-5-16(15)11-23(17)32-24/h5-12,19-20H,2-4,13-18,21H2,(H,37,42);2-9,18-19H,10-17,20H2,(H,36,41);4-11,16-17H,12-15,18H2,1-2H3,(H,36,40);4-11,16-17,40H,12-15,18H2,1-2H3,(H,35,39);3-10,15-16H,11-14,17H2,2H3,(H,34,38);2-9,14-15H,10-13,16H2,(H,33,37);1-10,15H,11-14,17H2,(H,32,36);2-11,13-14,24H,12H2,(H,29,31)
InChIKeyRMSLLABQPQPRLX-UHFFFAOYSA-N
XLogP48.28
TPSA625.07 Ų
H-Bond Donors9
H-Bond Acceptors47
Rotatable Bonds43
Heavy Atoms317
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004441.26
LogP ≤ 548.28
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1047

Analyze N-[4-(5-cyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-fluoropropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-hydroxypropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(7-iodo-5-isocyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[6-(5-isocyano-1,3-benzoxazol-2-yl)-3-pyridinyl]-2,3-dihydrobenzo[f][1]benzofuran-2-carboxamide;N-[4-(5-isocyano-7-morpholin-4-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(5-isocyano-7-piperidin-1-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;methyl 5-isocyano-2-[4-[[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]phenyl]-1,3-benzoxazole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-cyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-fluoropropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-hydroxypropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(7-iodo-5-isocyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[6-(5-isocyano-1,3-benzoxazol-2-yl)-3-pyridinyl]-2,3-dihydrobenzo[f][1]benzofuran-2-carboxamide;N-[4-(5-isocyano-7-morpholin-4-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(5-isocyano-7-piperidin-1-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;methyl 5-isocyano-2-[4-[[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]phenyl]-1,3-benzoxazole-7-carboxylate?
The IUPAC name of N-[4-(5-cyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-fluoropropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-hydroxypropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(7-iodo-5-isocyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[6-(5-isocyano-1,3-benzoxazol-2-yl)-3-pyridinyl]-2,3-dihydrobenzo[f][1]benzofuran-2-carboxamide;N-[4-(5-isocyano-7-morpholin-4-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(5-isocyano-7-piperidin-1-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;methyl 5-isocyano-2-[4-[[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]phenyl]-1,3-benzoxazole-7-carboxylate (CID 160669349) is N-[4-(5-cyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-fluoropropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-hydroxypropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(7-iodo-5-isocyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[6-(5-isocyano-1,3-benzoxazol-2-yl)-3-pyridinyl]-2,3-dihydrobenzo[f][1]benzofuran-2-carboxamide;N-[4-(5-isocyano-7-morpholin-4-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(5-isocyano-7-piperidin-1-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;methyl 5-isocyano-2-[4-[[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]phenyl]-1,3-benzoxazole-7-carboxylate.
What is the SMILES notation for N-[4-(5-cyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-fluoropropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-hydroxypropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(7-iodo-5-isocyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[6-(5-isocyano-1,3-benzoxazol-2-yl)-3-pyridinyl]-2,3-dihydrobenzo[f][1]benzofuran-2-carboxamide;N-[4-(5-isocyano-7-morpholin-4-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(5-isocyano-7-piperidin-1-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;methyl 5-isocyano-2-[4-[[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]phenyl]-1,3-benzoxazole-7-carboxylate?
The canonical SMILES for N-[4-(5-cyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-fluoropropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-hydroxypropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(7-iodo-5-isocyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[6-(5-isocyano-1,3-benzoxazol-2-yl)-3-pyridinyl]-2,3-dihydrobenzo[f][1]benzofuran-2-carboxamide;N-[4-(5-isocyano-7-morpholin-4-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(5-isocyano-7-piperidin-1-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;methyl 5-isocyano-2-[4-[[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]phenyl]-1,3-benzoxazole-7-carboxylate is N#Cc1ccc2oc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(C(=O)OC)c2oc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(C(C)(C)F)c2oc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(C(C)(C)O)c2oc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(I)c2oc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(N2CCCCC2)c2oc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(N2CCOCC2)c2oc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nc2c1.[C-]#[N+]c1ccc2oc(-c3ccc(NC(=O)C4Cc5cc6ccccc6cc5O4)cn3)nc2c1.
What is the InChIKey of N-[4-(5-cyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-fluoropropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-hydroxypropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(7-iodo-5-isocyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[6-(5-isocyano-1,3-benzoxazol-2-yl)-3-pyridinyl]-2,3-dihydrobenzo[f][1]benzofuran-2-carboxamide;N-[4-(5-isocyano-7-morpholin-4-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(5-isocyano-7-piperidin-1-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;methyl 5-isocyano-2-[4-[[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]phenyl]-1,3-benzoxazole-7-carboxylate?
The InChIKey is RMSLLABQPQPRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O2.C31H29F3N6O3.C30H27F4N5O2.C30H28F3N5O3.C29H24F3N5O4.C27H21F3IN5O2.C27H22F3N5O2.C26H16N4O3/c1-36-25-19-27-30(28(20-25)41-13-3-2-4-14-41)43-31(38-27)22-5-9-24(10-6-22)37-29(42)21-39-15-17-40(18-16-39)26-11-7-23(8-12-26)32(33,34)35;1-35-24-18-26-29(27(19-24)40-14-16-42-17-15-40)43-30(37-26)21-2-6-23(7-3-21)36-28(41)20-38-10-12-39(13-11-38)25-8-4-22(5-9-25)31(32,33)34;1-29(2,31)24-16-22(35-3)17-25-27(24)41-28(37-25)19-4-8-21(9-5-19)36-26(40)18-38-12-14-39(15-13-38)23-10-6-20(7-11-23)30(32,33)34;1-29(2,40)24-16-22(34-3)17-25-27(24)41-28(36-25)19-4-8-21(9-5-19)35-26(39)18-37-12-14-38(15-13-37)23-10-6-20(7-11-23)30(31,32)33;1-33-21-15-23(28(39)40-2)26-24(16-21)35-27(41-26)18-3-7-20(8-4-18)34-25(38)17-36-11-13-37(14-12-36)22-9-5-19(6-10-22)29(30,31)32;1-32-20-14-22(31)25-23(15-20)34-26(38-25)17-2-6-19(7-3-17)33-24(37)16-35-10-12-36(13-11-35)21-8-4-18(5-9-21)27(28,29)30;28-27(29,30)20-4-8-22(9-5-20)35-13-11-34(12-14-35)17-25(36)32-21-6-2-19(3-7-21)26-33-23-15-18(16-31)1-10-24(23)37-26;1-27-18-7-9-22-21(13-18)30-26(33-22)20-8-6-19(14-28-20)29-25(31)24-12-17-10-15-4-2-3-5-16(15)11-23(17)32-24/h5-12,19-20H,2-4,13-18,21H2,(H,37,42);2-9,18-19H,10-17,20H2,(H,36,41);4-11,16-17H,12-15,18H2,1-2H3,(H,36,40);4-11,16-17,40H,12-15,18H2,1-2H3,(H,35,39);3-10,15-16H,11-14,17H2,2H3,(H,34,38);2-9,14-15H,10-13,16H2,(H,33,37);1-10,15H,11-14,17H2,(H,32,36);2-11,13-14,24H,12H2,(H,29,31).
What are the key properties of N-[4-(5-cyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-fluoropropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-hydroxypropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(7-iodo-5-isocyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[6-(5-isocyano-1,3-benzoxazol-2-yl)-3-pyridinyl]-2,3-dihydrobenzo[f][1]benzofuran-2-carboxamide;N-[4-(5-isocyano-7-morpholin-4-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(5-isocyano-7-piperidin-1-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;methyl 5-isocyano-2-[4-[[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]phenyl]-1,3-benzoxazole-7-carboxylate?
N-[4-(5-cyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-fluoropropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-hydroxypropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(7-iodo-5-isocyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[6-(5-isocyano-1,3-benzoxazol-2-yl)-3-pyridinyl]-2,3-dihydrobenzo[f][1]benzofuran-2-carboxamide;N-[4-(5-isocyano-7-morpholin-4-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(5-isocyano-7-piperidin-1-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;methyl 5-isocyano-2-[4-[[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]phenyl]-1,3-benzoxazole-7-carboxylate has a molecular weight of 4441.26 g/mol, XLogP of 48.28, 43 rotatable bonds, 9 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-cyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-fluoropropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-[7-(2-hydroxypropan-2-yl)-5-isocyano-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(7-iodo-5-isocyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[6-(5-isocyano-1,3-benzoxazol-2-yl)-3-pyridinyl]-2,3-dihydrobenzo[f][1]benzofuran-2-carboxamide;N-[4-(5-isocyano-7-morpholin-4-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;N-[4-(5-isocyano-7-piperidin-1-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;methyl 5-isocyano-2-[4-[[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]phenyl]-1,3-benzoxazole-7-carboxylate is sourced from PubChem (CID 160669349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).