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

C34H37Cl3FN5O2 — CID 149167017

IUPACN-(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
SMILESCC1CCN(c2cc3c(cc2C(=O)Nc2ccc(Cl)c(F)c2)nc(Cc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)n3C)CC1
InChIInChI=1S/C34H37Cl3FN5O2/c1-19-10-12-43(13-11-19)28-17-29-27(15-23(28)32(44)40-21-7-9-25(36)26(38)14-21)41-30(42(29)5)16-22-24(35)8-6-20(31(22)37)18-39-33(45)34(2,3)4/h6-9,14-15,17,19H,10-13,16,18H2,1-5H3,(H,39,45)(H,40,44)
InChIKeyWYHUONSCKQPAIB-UHFFFAOYSA-N
MW673.06 g/mol
LogP8.41
Rot. Bonds7

About 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

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 (PubChem CID 149167017) has the molecular formula C34H37Cl3FN5O2 and a molecular weight of 673.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID149167017
Molecular FormulaC34H37Cl3FN5O2
Molecular Weight673.06 g/mol
Exact Mass671.20
IUPAC NameN-(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
SMILESCC1CCN(c2cc3c(cc2C(=O)Nc2ccc(Cl)c(F)c2)nc(Cc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)n3C)CC1
InChIInChI=1S/C34H37Cl3FN5O2/c1-19-10-12-43(13-11-19)28-17-29-27(15-23(28)32(44)40-21-7-9-25(36)26(38)14-21)41-30(42(29)5)16-22-24(35)8-6-20(31(22)37)18-39-33(45)34(2,3)4/h6-9,14-15,17,19H,10-13,16,18H2,1-5H3,(H,39,45)(H,40,44)
InChIKeyWYHUONSCKQPAIB-UHFFFAOYSA-N
XLogP8.41
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.06
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-(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
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
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-(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
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
CID 88573287
CID 88573287
ethyl 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylate
CID 67957576
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCN(c2cc3c(cc2C(=O)Nc2ccc(Cl)c(F)c2)nc(Cc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)n3C)CC1.
What is the InChIKey of 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?
The InChIKey is WYHUONSCKQPAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37Cl3FN5O2/c1-19-10-12-43(13-11-19)28-17-29-27(15-23(28)32(44)40-21-7-9-25(36)26(38)14-21)41-30(42(29)5)16-22-24(35)8-6-20(31(22)37)18-39-33(45)34(2,3)4/h6-9,14-15,17,19H,10-13,16,18H2,1-5H3,(H,39,45)(H,40,44).
What are the key properties of 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?
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 has a molecular weight of 673.06 g/mol, XLogP of 8.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 149167017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).