7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile

C119H117F12N19O6 — CID 158538481

IUPAC7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(CNCC4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12.CC(C)c1cc(C#N)cc2nc(-c3ccc(CNCC4CCN(c5nccc(C(F)(F)F)n5)CC4)cc3)oc12.CC(C)c1cc(C#N)cc2nc(-c3ccc(COCC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)oc12.CC(C)c1cc(C#N)cc2nc(-c3ccc(COCC4CCN(c5nccc(C(F)(F)F)n5)CC4)cc3)oc12
InChIInChI=1S/C31H31F3N4O.C30H29F3N4O2.C29H29F3N6O.C29H28F3N5O2/c1-20(2)27-15-23(17-35)16-28-29(27)39-30(37-28)24-5-3-21(4-6-24)18-36-19-22-11-13-38(14-12-22)26-9-7-25(8-10-26)31(32,33)34;1-19(2)25-13-22(15-34)14-26-28(25)39-29(36-26)23-5-3-20(4-6-23)17-38-18-21-9-11-37(12-10-21)27-8-7-24(16-35-27)30(31,32)33;1-18(2)23-13-21(15-33)14-24-26(23)39-27(36-24)22-5-3-19(4-6-22)16-34-17-20-8-11-38(12-9-20)28-35-10-7-25(37-28)29(30,31)32;1-18(2)23-13-21(15-33)14-24-26(23)39-27(35-24)22-5-3-19(4-6-22)16-38-17-20-8-11-37(12-9-20)28-34-10-7-25(36-28)29(30,31)32/h3-10,15-16,20,22,36H,11-14,18-19H2,1-2H3;3-8,13-14,16,19,21H,9-12,17-18H2,1-2H3;3-7,10,13-14,18,20,34H,8-9,11-12,16-17H2,1-2H3;3-7,10,13-14,18,20H,8-9,11-12,16-17H2,1-2H3
InChIKeyHOFPDLIKZHLJMJ-UHFFFAOYSA-N
MW2137.35 g/mol
LogP27.89
Rot. Bonds28

About 7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile

7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile (PubChem CID 158538481) has the molecular formula C119H117F12N19O6 and a molecular weight of 2137.35 g/mol. Its IUPAC name is 7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile
PubChem CID158538481
Molecular FormulaC119H117F12N19O6
Molecular Weight2137.35 g/mol
Exact Mass2135.92
IUPAC Name7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(CNCC4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12.CC(C)c1cc(C#N)cc2nc(-c3ccc(CNCC4CCN(c5nccc(C(F)(F)F)n5)CC4)cc3)oc12.CC(C)c1cc(C#N)cc2nc(-c3ccc(COCC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)oc12.CC(C)c1cc(C#N)cc2nc(-c3ccc(COCC4CCN(c5nccc(C(F)(F)F)n5)CC4)cc3)oc12
InChIInChI=1S/C31H31F3N4O.C30H29F3N4O2.C29H29F3N6O.C29H28F3N5O2/c1-20(2)27-15-23(17-35)16-28-29(27)39-30(37-28)24-5-3-21(4-6-24)18-36-19-22-11-13-38(14-12-22)26-9-7-25(8-10-26)31(32,33)34;1-19(2)25-13-22(15-34)14-26-28(25)39-29(36-26)23-5-3-20(4-6-23)17-38-18-21-9-11-37(12-10-21)27-8-7-24(16-35-27)30(31,32)33;1-18(2)23-13-21(15-33)14-24-26(23)39-27(36-24)22-5-3-19(4-6-22)16-34-17-20-8-11-38(12-9-20)28-35-10-7-25(37-28)29(30,31)32;1-18(2)23-13-21(15-33)14-24-26(23)39-27(35-24)22-5-3-19(4-6-22)16-38-17-20-8-11-37(12-9-20)28-34-10-7-25(36-28)29(30,31)32/h3-10,15-16,20,22,36H,11-14,18-19H2,1-2H3;3-8,13-14,16,19,21H,9-12,17-18H2,1-2H3;3-7,10,13-14,18,20,34H,8-9,11-12,16-17H2,1-2H3;3-7,10,13-14,18,20H,8-9,11-12,16-17H2,1-2H3
InChIKeyHOFPDLIKZHLJMJ-UHFFFAOYSA-N
XLogP27.89
TPSA319.21 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds28
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002137.35
LogP ≤ 527.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Analyze 7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile with MolForge

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Related Compounds

4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((1-(4-(trifluoromethyl)pyrimidin-2-yl)piperidin-4-yl)methyl)benzamide
CID 25108841
rac-4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((2-oxo-3-(5-(2-(trifluoromethoxy)phenyl)pyridin-2-yl)oxazolidin-5-yl)methyl)benzamide
CID 25108843
(R)-4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((2-oxo-3-(5-(2-(trifluoromethoxy)phenyl)pyridin-2-yl)oxazolidin-5-yl)methyl)benzamide
CID 25151849
(S)-4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((2-oxo-3-(5-(2-(trifluoromethoxy)phenyl)pyridin-2-yl)oxazolidin-5-yl)methyl)benzamide
CID 25151850
4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((1-(5-(trifluoromethyl)pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 25169787
4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((1-(4-(trifluoromethyl)pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 25170008
4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((1-(5-phenylpyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 25170415
4-(5-cyano-7-(prop-1-en-2-yl)benzo[d]oxazol-2-yl)-N-((1-(5-(trifluoromethyl)pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 25172282
4-(5-Cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}methyl)benzamide
CID 25172671
(R)-4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((5-methyl-2-oxo-3-(5-(2-(trifluoromethoxy)phenyl)pyridin-2-yl)oxazolidin-5-yl)methyl)benzamide
CID 53327841
(S)-4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((5-methyl-2-oxo-3-(5-(2-(trifluoromethoxy)phenyl)pyridin-2-yl)oxazolidin-5-yl)methyl)benzamide
CID 53327888
(S)-4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((3-(5-(5-fluoro-2-isopropoxyphenyl)pyridin-2-yl)-2-oxooxazolidin-5-yl)methyl)benzamide
CID 25150901

Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile (CID 158538481) is 7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile.
What is the SMILES notation for 7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile is CC(C)c1cc(C#N)cc2nc(-c3ccc(CNCC4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12.CC(C)c1cc(C#N)cc2nc(-c3ccc(CNCC4CCN(c5nccc(C(F)(F)F)n5)CC4)cc3)oc12.CC(C)c1cc(C#N)cc2nc(-c3ccc(COCC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)oc12.CC(C)c1cc(C#N)cc2nc(-c3ccc(COCC4CCN(c5nccc(C(F)(F)F)n5)CC4)cc3)oc12.
What is the InChIKey of 7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
The InChIKey is HOFPDLIKZHLJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O.C30H29F3N4O2.C29H29F3N6O.C29H28F3N5O2/c1-20(2)27-15-23(17-35)16-28-29(27)39-30(37-28)24-5-3-21(4-6-24)18-36-19-22-11-13-38(14-12-22)26-9-7-25(8-10-26)31(32,33)34;1-19(2)25-13-22(15-34)14-26-28(25)39-29(36-26)23-5-3-20(4-6-23)17-38-18-21-9-11-37(12-10-21)27-8-7-24(16-35-27)30(31,32)33;1-18(2)23-13-21(15-33)14-24-26(23)39-27(36-24)22-5-3-19(4-6-22)16-34-17-20-8-11-38(12-9-20)28-35-10-7-25(37-28)29(30,31)32;1-18(2)23-13-21(15-33)14-24-26(23)39-27(35-24)22-5-3-19(4-6-22)16-38-17-20-8-11-37(12-9-20)28-34-10-7-25(36-28)29(30,31)32/h3-10,15-16,20,22,36H,11-14,18-19H2,1-2H3;3-8,13-14,16,19,21H,9-12,17-18H2,1-2H3;3-7,10,13-14,18,20,34H,8-9,11-12,16-17H2,1-2H3;3-7,10,13-14,18,20H,8-9,11-12,16-17H2,1-2H3.
What are the key properties of 7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile has a molecular weight of 2137.35 g/mol, XLogP of 27.89, 28 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 158538481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).