N-[6-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(cyclopropylmethoxy)piperidin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C102H89F11N18O7S — CID 159816722

IUPACN-[6-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(cyclopropylmethoxy)piperidin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)Nc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.COc1cccc2c1CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)C2.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCC(OCC2CC2)CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCc2cc(C(F)(F)F)ccc2C1
InChIInChI=1S/C26H19F5N4O.C26H22F2N4O2.C25H22F2N6O2S.C25H26F2N4O2/c27-21-7-2-16(3-8-21)24-32-25(17-4-9-22(28)10-5-17)35(33-24)15-23(36)34-12-11-18-13-20(26(29,30)31)6-1-19(18)14-34;1-34-23-4-2-3-19-15-31(14-13-22(19)23)24(33)16-32-26(18-7-11-21(28)12-8-18)29-25(30-32)17-5-9-20(27)10-6-17;1-15(34)28-25-29-20-10-12-32(13-11-21(20)36-25)22(35)14-33-24(17-4-8-19(27)9-5-17)30-23(31-33)16-2-6-18(26)7-3-16;26-20-7-3-18(4-8-20)24-28-25(19-5-9-21(27)10-6-19)31(29-24)15-23(32)30-13-11-22(12-14-30)33-16-17-1-2-17/h1-10,13H,11-12,14-15H2;2-12H,13-16H2,1H3;2-9H,10-14H2,1H3,(H,28,29,34);3-10,17,22H,1-2,11-16H2
InChIKeyNLSAIDVVWMLMGR-UHFFFAOYSA-N
MW1920.00 g/mol
LogP18.22
Rot. Bonds21

About N-[6-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(cyclopropylmethoxy)piperidin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

N-[6-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(cyclopropylmethoxy)piperidin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 159816722) has the molecular formula C102H89F11N18O7S and a molecular weight of 1920.00 g/mol. Its IUPAC name is N-[6-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(cyclopropylmethoxy)piperidin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound NameN-[6-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(cyclopropylmethoxy)piperidin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID159816722
Molecular FormulaC102H89F11N18O7S
Molecular Weight1920.00 g/mol
Exact Mass1918.67
IUPAC NameN-[6-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(cyclopropylmethoxy)piperidin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)Nc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.COc1cccc2c1CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)C2.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCC(OCC2CC2)CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCc2cc(C(F)(F)F)ccc2C1
InChIInChI=1S/C26H19F5N4O.C26H22F2N4O2.C25H22F2N6O2S.C25H26F2N4O2/c27-21-7-2-16(3-8-21)24-32-25(17-4-9-22(28)10-5-17)35(33-24)15-23(36)34-12-11-18-13-20(26(29,30)31)6-1-19(18)14-34;1-34-23-4-2-3-19-15-31(14-13-22(19)23)24(33)16-32-26(18-7-11-21(28)12-8-18)29-25(30-32)17-5-9-20(27)10-6-17;1-15(34)28-25-29-20-10-12-32(13-11-21(20)36-25)22(35)14-33-24(17-4-8-19(27)9-5-17)30-23(31-33)16-2-6-18(26)7-3-16;26-20-7-3-18(4-8-20)24-28-25(19-5-9-21(27)10-6-19)31(29-24)15-23(32)30-13-11-22(12-14-30)33-16-17-1-2-17/h1-10,13H,11-12,14-15H2;2-12H,13-16H2,1H3;2-9H,10-14H2,1H3,(H,28,29,34);3-10,17,22H,1-2,11-16H2
InChIKeyNLSAIDVVWMLMGR-UHFFFAOYSA-N
XLogP18.22
TPSA264.53 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001920.00
LogP ≤ 518.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Analyze N-[6-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(cyclopropylmethoxy)piperidin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

1-(2-Amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(4-methylcyclohexyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
CID 160821470

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(cyclopropylmethoxy)piperidin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of N-[6-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(cyclopropylmethoxy)piperidin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 159816722) is N-[6-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(cyclopropylmethoxy)piperidin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for N-[6-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(cyclopropylmethoxy)piperidin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for N-[6-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(cyclopropylmethoxy)piperidin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC(=O)Nc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.COc1cccc2c1CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)C2.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCC(OCC2CC2)CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCc2cc(C(F)(F)F)ccc2C1.
What is the InChIKey of N-[6-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(cyclopropylmethoxy)piperidin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is NLSAIDVVWMLMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F5N4O.C26H22F2N4O2.C25H22F2N6O2S.C25H26F2N4O2/c27-21-7-2-16(3-8-21)24-32-25(17-4-9-22(28)10-5-17)35(33-24)15-23(36)34-12-11-18-13-20(26(29,30)31)6-1-19(18)14-34;1-34-23-4-2-3-19-15-31(14-13-22(19)23)24(33)16-32-26(18-7-11-21(28)12-8-18)29-25(30-32)17-5-9-20(27)10-6-17;1-15(34)28-25-29-20-10-12-32(13-11-21(20)36-25)22(35)14-33-24(17-4-8-19(27)9-5-17)30-23(31-33)16-2-6-18(26)7-3-16;26-20-7-3-18(4-8-20)24-28-25(19-5-9-21(27)10-6-19)31(29-24)15-23(32)30-13-11-22(12-14-30)33-16-17-1-2-17/h1-10,13H,11-12,14-15H2;2-12H,13-16H2,1H3;2-9H,10-14H2,1H3,(H,28,29,34);3-10,17,22H,1-2,11-16H2.
What are the key properties of N-[6-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(cyclopropylmethoxy)piperidin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
N-[6-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(cyclopropylmethoxy)piperidin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 1920.00 g/mol, XLogP of 18.22, 21 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(cyclopropylmethoxy)piperidin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 159816722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).