4-chloro-N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-2-yl]benzamide

C31H34ClF3N6O3 — CID 90044226

IUPAC4-chloro-N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-2-yl]benzamide
SMILESC[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2C1CCCN(C(=O)CC#N)C1)C(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C31H34ClF3N6O3/c1-19(30(2,3)4)40(28(44)31(33,34)35)17-20-7-12-25-24(16-20)37-29(38-27(43)21-8-10-22(32)11-9-21)41(25)23-6-5-15-39(18-23)26(42)13-14-36/h7-12,16,19,23H,5-6,13,15,17-18H2,1-4H3,(H,37,38,43)/t19-,23?/m0/s1
InChIKeyJBIGYUSAODIDJA-HSTJUUNISA-N
MW631.10 g/mol
LogP6.34
Rot. Bonds7

About 4-chloro-N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-2-yl]benzamide

4-chloro-N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-2-yl]benzamide (PubChem CID 90044226) has the molecular formula C31H34ClF3N6O3 and a molecular weight of 631.10 g/mol. Its IUPAC name is 4-chloro-N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-2-yl]benzamide
PubChem CID90044226
Molecular FormulaC31H34ClF3N6O3
Molecular Weight631.10 g/mol
Exact Mass630.23
IUPAC Name4-chloro-N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-2-yl]benzamide
SMILESC[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2C1CCCN(C(=O)CC#N)C1)C(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C31H34ClF3N6O3/c1-19(30(2,3)4)40(28(44)31(33,34)35)17-20-7-12-25-24(16-20)37-29(38-27(43)21-8-10-22(32)11-9-21)41(25)23-6-5-15-39(18-23)26(42)13-14-36/h7-12,16,19,23H,5-6,13,15,17-18H2,1-4H3,(H,37,38,43)/t19-,23?/m0/s1
InChIKeyJBIGYUSAODIDJA-HSTJUUNISA-N
XLogP6.34
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.10
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]-1-piperidin-4-ylbenzimidazol-2-yl]benzamide
CID 90045116
4-chloro-N-[5-[[3,3-dimethylbutan-2-yl-(2,2,2-trifluoroacetyl)amino]methyl]-1-(1-prop-2-enoylpiperidin-4-yl)benzimidazol-2-yl]benzamide
CID 90045067
benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[1-[(E)-2-cyano-4-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoyl]piperidin-3-yl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
CID 118290686
benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
CID 118290719
4-chloro-N-[1-[1-[(E)-2-cyano-4-methyl-4-(methylamino)pent-2-enoyl]piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]benzamide
CID 73330668
[1-[2-[(4-chlorobenzoyl)amino]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-5-yl]-2-phenylethyl]-(3,3-dimethylbutan-2-yl)carbamic acid
CID 90045459
[1-[2-[(4-chlorobenzoyl)amino]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-5-yl]-2-phenylethyl]-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid
CID 118290683
tert-butyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-[2-cyano-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
CID 131743444
4-chloro-N-[5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-(pyrrolidin-2-ylmethyl)benzimidazol-2-yl]benzamide;hydrochloride
CID 90045212
N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]benzimidazol-2-yl]pyridine-3-carboxamide
CID 90045361
[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid
CID 90045285
2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid
CID 90045316

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-2-yl]benzamide (CID 90044226) is 4-chloro-N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-2-yl]benzamide is C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2C1CCCN(C(=O)CC#N)C1)C(=O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of 4-chloro-N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-2-yl]benzamide?
The InChIKey is JBIGYUSAODIDJA-HSTJUUNISA-N. The full InChI is InChI=1S/C31H34ClF3N6O3/c1-19(30(2,3)4)40(28(44)31(33,34)35)17-20-7-12-25-24(16-20)37-29(38-27(43)21-8-10-22(32)11-9-21)41(25)23-6-5-15-39(18-23)26(42)13-14-36/h7-12,16,19,23H,5-6,13,15,17-18H2,1-4H3,(H,37,38,43)/t19-,23?/m0/s1.
What are the key properties of 4-chloro-N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-2-yl]benzamide?
4-chloro-N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-2-yl]benzamide has a molecular weight of 631.10 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 90044226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).