tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;bis(N-[4-chloro-3-[1-(piperidin-4-ylmethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide)

C86H83Cl3F9N15O5 — CID 159529470

IUPACtert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;bis(N-[4-chloro-3-[1-(piperidin-4-ylmethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide)
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3n2CC2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3n2CC2CCNCC2)c1.Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3n2CC2CCNCC2)c1
InChIInChI=1S/C32H33ClF3N5O3.2C27H25ClF3N5O/c1-19-22(10-12-27(37-19)32(34,35)36)29(42)38-21-9-11-24(33)23(17-21)28-39-25-7-5-6-8-26(25)41(28)18-20-13-15-40(16-14-20)30(43)44-31(2,3)4;2*1-16-19(7-9-24(33-16)27(29,30)31)26(37)34-18-6-8-21(28)20(14-18)25-35-22-4-2-3-5-23(22)36(25)15-17-10-12-32-13-11-17/h5-12,17,20H,13-16,18H2,1-4H3,(H,38,42);2*2-9,14,17,32H,10-13,15H2,1H3,(H,34,37)
InChIKeyMCUPSPIHBACLFG-UHFFFAOYSA-N
MW1684.05 g/mol
LogP20.64
Rot. Bonds15

About tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;bis(N-[4-chloro-3-[1-(piperidin-4-ylmethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide)

tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;bis(N-[4-chloro-3-[1-(piperidin-4-ylmethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide) (PubChem CID 159529470) has the molecular formula C86H83Cl3F9N15O5 and a molecular weight of 1684.05 g/mol. Its IUPAC name is tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;bis(N-[4-chloro-3-[1-(piperidin-4-ylmethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide).

Molecular Properties

Compound Nametert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;bis(N-[4-chloro-3-[1-(piperidin-4-ylmethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide)
PubChem CID159529470
Molecular FormulaC86H83Cl3F9N15O5
Molecular Weight1684.05 g/mol
Exact Mass1681.56
IUPAC Nametert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;bis(N-[4-chloro-3-[1-(piperidin-4-ylmethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide)
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3n2CC2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3n2CC2CCNCC2)c1.Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3n2CC2CCNCC2)c1
InChIInChI=1S/C32H33ClF3N5O3.2C27H25ClF3N5O/c1-19-22(10-12-27(37-19)32(34,35)36)29(42)38-21-9-11-24(33)23(17-21)28-39-25-7-5-6-8-26(25)41(28)18-20-13-15-40(16-14-20)30(43)44-31(2,3)4;2*1-16-19(7-9-24(33-16)27(29,30)31)26(37)34-18-6-8-21(28)20(14-18)25-35-22-4-2-3-5-23(22)36(25)15-17-10-12-32-13-11-17/h5-12,17,20H,13-16,18H2,1-4H3,(H,38,42);2*2-9,14,17,32H,10-13,15H2,1H3,(H,34,37)
InChIKeyMCUPSPIHBACLFG-UHFFFAOYSA-N
XLogP20.64
TPSA233.03 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001684.05
LogP ≤ 520.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;bis(N-[4-chloro-3-[1-(piperidin-4-ylmethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide) with MolForge

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Related Compounds

N-[4-chloro-3-[1-(piperidin-4-ylmethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 11656625
Tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 11664522
N-[4-chloro-3-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-(2-chloro-5-nitrophenyl)-1H-benzimidazole;4-[2-[2-(2-chloro-5-nitrophenyl)benzimidazol-1-yl]ethyl]morpholine
CID 157188652
tert-butyl 4-(bromomethyl)piperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;2-(2-chloro-5-nitrophenyl)-1H-benzimidazole
CID 157355833
Tert-butyl 4-(bromomethyl)piperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate
CID 157486195
N-[3-(6-acetamido-1H-benzimidazol-2-yl)-4-chlorophenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;N-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[4-chloro-3-[1-(piperidin-4-ylmethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 157748484
bis(3-(1H-benzimidazol-2-yl)-4-chloro-N-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]aniline);N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 158090672
2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-N-(3,3-difluorocyclobutyl)-3-methyl-5-(4-methylpiperidin-1-yl)imidazo[4,5-b]pyridine-6-carboxamide;2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-N-ethyl-3-methyl-5-(4-methylpiperidin-1-yl)imidazo[4,5-b]pyridine-6-carboxamide;2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-3-methyl-5-(4-methylpiperidin-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-b]pyridine-6-carboxamide;2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-3-methyl-5-(4-methylpiperidin-1-yl)-N-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridine-6-carboxamide;2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-3-methyl-5-(4-methylpiperidin-1-yl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 158205761
3-(1H-benzimidazol-2-yl)-4-chloro-N-[(2,6-dimethyl-3-pyridinyl)methyl]aniline;3-(1H-benzimidazol-2-yl)-4-chloro-N-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]aniline;N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 158759814
N-[(1R)-1-[5-[4-chloro-3-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]-1-ethylimidazo[4,5-c]pyridine-6-carboxamide;N-[(1S)-1-[5-[4-chloro-3-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]-1-ethylimidazo[4,5-c]pyridine-6-carboxamide
CID 160119424
bis(N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide);N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[4-chloro-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 160334547
N-[(1R)-1-[5-[4-chloro-3-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]-1-methylimidazo[4,5-c]pyridine-6-carboxamide;N-[(1S)-1-[5-[4-chloro-3-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]-1-methylimidazo[4,5-c]pyridine-6-carboxamide
CID 160608593

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;bis(N-[4-chloro-3-[1-(piperidin-4-ylmethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide)?
The IUPAC name of tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;bis(N-[4-chloro-3-[1-(piperidin-4-ylmethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide) (CID 159529470) is tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;bis(N-[4-chloro-3-[1-(piperidin-4-ylmethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide).
What is the SMILES notation for tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;bis(N-[4-chloro-3-[1-(piperidin-4-ylmethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide)?
The canonical SMILES for tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;bis(N-[4-chloro-3-[1-(piperidin-4-ylmethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide) is Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3n2CC2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3n2CC2CCNCC2)c1.Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3n2CC2CCNCC2)c1.
What is the InChIKey of tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;bis(N-[4-chloro-3-[1-(piperidin-4-ylmethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide)?
The InChIKey is MCUPSPIHBACLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClF3N5O3.2C27H25ClF3N5O/c1-19-22(10-12-27(37-19)32(34,35)36)29(42)38-21-9-11-24(33)23(17-21)28-39-25-7-5-6-8-26(25)41(28)18-20-13-15-40(16-14-20)30(43)44-31(2,3)4;2*1-16-19(7-9-24(33-16)27(29,30)31)26(37)34-18-6-8-21(28)20(14-18)25-35-22-4-2-3-5-23(22)36(25)15-17-10-12-32-13-11-17/h5-12,17,20H,13-16,18H2,1-4H3,(H,38,42);2*2-9,14,17,32H,10-13,15H2,1H3,(H,34,37).
What are the key properties of tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;bis(N-[4-chloro-3-[1-(piperidin-4-ylmethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide)?
tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;bis(N-[4-chloro-3-[1-(piperidin-4-ylmethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide) has a molecular weight of 1684.05 g/mol, XLogP of 20.64, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;bis(N-[4-chloro-3-[1-(piperidin-4-ylmethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide) is sourced from PubChem (CID 159529470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).