N-[[2,4-dichloro-3-[[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide

C29H35Cl2F4N5O2 — CID 123940270

IUPACN-[[2,4-dichloro-3-[[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(CNC3CCC(F)(F)CC3)c(OCC(F)F)cc21
InChIInChI=1S/C29H35Cl2F4N5O2/c1-28(2,3)26(41)37-13-16-5-6-19(30)25(24(16)31)39-27-38-20-11-17(14-36-18-7-9-29(34,35)10-8-18)22(42-15-23(32)33)12-21(20)40(27)4/h5-6,11-12,18,23,36H,7-10,13-15H2,1-4H3,(H,37,41)(H,38,39)
InChIKeyAKMZLPOXEGPQCC-UHFFFAOYSA-N
MW632.53 g/mol
LogP7.60
Rot. Bonds10

About N-[[2,4-dichloro-3-[[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide

N-[[2,4-dichloro-3-[[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide (PubChem CID 123940270) has the molecular formula C29H35Cl2F4N5O2 and a molecular weight of 632.53 g/mol. Its IUPAC name is N-[[2,4-dichloro-3-[[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[2,4-dichloro-3-[[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide
PubChem CID123940270
Molecular FormulaC29H35Cl2F4N5O2
Molecular Weight632.53 g/mol
Exact Mass631.21
IUPAC NameN-[[2,4-dichloro-3-[[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(CNC3CCC(F)(F)CC3)c(OCC(F)F)cc21
InChIInChI=1S/C29H35Cl2F4N5O2/c1-28(2,3)26(41)37-13-16-5-6-19(30)25(24(16)31)39-27-38-20-11-17(14-36-18-7-9-29(34,35)10-8-18)22(42-15-23(32)33)12-21(20)40(27)4/h5-6,11-12,18,23,36H,7-10,13-15H2,1-4H3,(H,37,41)(H,38,39)
InChIKeyAKMZLPOXEGPQCC-UHFFFAOYSA-N
XLogP7.60
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.53
LogP ≤ 57.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[[2,4-dichloro-3-[[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide with MolForge

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Related Compounds

N-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]phenyl]-6-(2,2-difluoroethoxy)-1-methyl-5-[[[4-(trifluoromethyl)cyclohexyl]amino]methyl]benzimidazol-2-amine
CID 123679187
2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide
CID 88865644
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4,4-difluoropiperidin-1-yl)-1-methylbenzimidazole-5-carboxylic acid
CID 67978881
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-6-fluoro-1-methylbenzimidazole-5-carboxamide
CID 56840615
2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 56839528
tert-butyl N-[[2,4-dichloro-3-[[6-(2,2-difluoroethoxy)-5-[(4-fluorocyclohexyl)carbamoyl]-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]carbamate
CID 137477327
N-[(2,2-dichlorocyclopropyl)methyl]-2-[2,6-dichloro-3-[(2-methylprop-2-enoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 88865680
2-[2,6-dichloro-3-[[[1-(trifluoromethyl)cyclopentanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 88573420
2-[2,6-dichloro-3-[[(2,2-difluoroacetyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 88573308
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
N-[[2,4-dichloro-3-[[5-[ethoxy(hydroxy)methyl]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide
CID 67978850
2-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]-2,6-dichloroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 88573411

Frequently Asked Questions

What is the IUPAC name of N-[[2,4-dichloro-3-[[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[2,4-dichloro-3-[[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide (CID 123940270) is N-[[2,4-dichloro-3-[[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[2,4-dichloro-3-[[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[2,4-dichloro-3-[[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(CNC3CCC(F)(F)CC3)c(OCC(F)F)cc21.
What is the InChIKey of N-[[2,4-dichloro-3-[[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide?
The InChIKey is AKMZLPOXEGPQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2F4N5O2/c1-28(2,3)26(41)37-13-16-5-6-19(30)25(24(16)31)39-27-38-20-11-17(14-36-18-7-9-29(34,35)10-8-18)22(42-15-23(32)33)12-21(20)40(27)4/h5-6,11-12,18,23,36H,7-10,13-15H2,1-4H3,(H,37,41)(H,38,39).
What are the key properties of N-[[2,4-dichloro-3-[[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide?
N-[[2,4-dichloro-3-[[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 632.53 g/mol, XLogP of 7.60, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,4-dichloro-3-[[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 123940270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).