N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide

C31H30Cl3F2N5O3 — CID 159725770

IUPACN-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Cc2c(Cl)ccc(CNC(=O)C(C)(C)O)c2Cl)nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)c(N3CC[C@@H](F)C3)cc21
InChIInChI=1S/C31H30Cl3F2N5O3/c1-31(2,44)30(43)37-14-16-4-6-21(32)19(28(16)34)12-27-39-24-11-20(29(42)38-18-5-7-23(36)22(33)10-18)25(13-26(24)40(27)3)41-9-8-17(35)15-41/h4-7,10-11,13,17,44H,8-9,12,14-15H2,1-3H3,(H,37,43)(H,38,42)/t17-/m1/s1
InChIKeyNAPNPQWFDCKMQA-QGZVFWFLSA-N
MW664.97 g/mol
LogP6.45
Rot. Bonds8

About N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide

N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide (PubChem CID 159725770) has the molecular formula C31H30Cl3F2N5O3 and a molecular weight of 664.97 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide
PubChem CID159725770
Molecular FormulaC31H30Cl3F2N5O3
Molecular Weight664.97 g/mol
Exact Mass663.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Cc2c(Cl)ccc(CNC(=O)C(C)(C)O)c2Cl)nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)c(N3CC[C@@H](F)C3)cc21
InChIInChI=1S/C31H30Cl3F2N5O3/c1-31(2,44)30(43)37-14-16-4-6-21(32)19(28(16)34)12-27-39-24-11-20(29(42)38-18-5-7-23(36)22(33)10-18)25(13-26(24)40(27)3)41-9-8-17(35)15-41/h4-7,10-11,13,17,44H,8-9,12,14-15H2,1-3H3,(H,37,43)(H,38,42)/t17-/m1/s1
InChIKeyNAPNPQWFDCKMQA-QGZVFWFLSA-N
XLogP6.45
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.97
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide with MolForge

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide
CID 67978899
N-(4-chloro-3-fluorophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-1-methyl-6-(4-methylpiperidin-1-yl)benzimidazole-5-carboxamide
CID 149167017
N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2-fluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 159740937
N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 149319270
2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-[ethyl(methyl)amino]-1-methyl-N-(4-methylphenyl)benzimidazole-5-carboxamide
CID 157479338
N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 147099751
2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide
CID 157352693
ethyl 2-[[2,6-dichloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-1-methyl-6-(4-methylpiperidin-1-yl)benzimidazole-5-carboxylate
CID 158801987
N-(5-chloro-3-methyl-2-pyridinyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 160734102
6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[[2,6-dichloro-3-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide
CID 153241214
N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3,3-difluorocyclobutyl)amino]-1-methylbenzimidazole-5-carboxamide
CID 88539172
2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide
CID 88539190

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide (CID 159725770) is N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide is Cn1c(Cc2c(Cl)ccc(CNC(=O)C(C)(C)O)c2Cl)nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)c(N3CC[C@@H](F)C3)cc21.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide?
The InChIKey is NAPNPQWFDCKMQA-QGZVFWFLSA-N. The full InChI is InChI=1S/C31H30Cl3F2N5O3/c1-31(2,44)30(43)37-14-16-4-6-21(32)19(28(16)34)12-27-39-24-11-20(29(42)38-18-5-7-23(36)22(33)10-18)25(13-26(24)40(27)3)41-9-8-17(35)15-41/h4-7,10-11,13,17,44H,8-9,12,14-15H2,1-3H3,(H,37,43)(H,38,42)/t17-/m1/s1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 664.97 g/mol, XLogP of 6.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 159725770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).