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

C30H38Cl2F5N5O — CID 123679187

IUPACN-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]phenyl]-6-(2,2-difluoroethoxy)-1-methyl-5-[[[4-(trifluoromethyl)cyclohexyl]amino]methyl]benzimidazol-2-amine
SMILESCn1c(Nc2c(Cl)ccc(CNCC(C)(C)C)c2Cl)nc2cc(CNC3CCC(C(F)(F)F)CC3)c(OCC(F)F)cc21
InChIInChI=1S/C30H38Cl2F5N5O/c1-29(2,3)16-38-13-17-5-10-21(31)27(26(17)32)41-28-40-22-11-18(24(43-15-25(33)34)12-23(22)42(28)4)14-39-20-8-6-19(7-9-20)30(35,36)37/h5,10-12,19-20,25,38-39H,6-9,13-16H2,1-4H3,(H,40,41)
InChIKeyWIVOAJMALAQQMR-UHFFFAOYSA-N
MW650.56 g/mol
LogP8.61
Rot. Bonds11

About 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

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 (PubChem CID 123679187) has the molecular formula C30H38Cl2F5N5O and a molecular weight of 650.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]phenyl]-6-(2,2-difluoroethoxy)-1-methyl-5-[[[4-(trifluoromethyl)cyclohexyl]amino]methyl]benzimidazol-2-amine
PubChem CID123679187
Molecular FormulaC30H38Cl2F5N5O
Molecular Weight650.56 g/mol
Exact Mass649.24
IUPAC NameN-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]phenyl]-6-(2,2-difluoroethoxy)-1-methyl-5-[[[4-(trifluoromethyl)cyclohexyl]amino]methyl]benzimidazol-2-amine
SMILESCn1c(Nc2c(Cl)ccc(CNCC(C)(C)C)c2Cl)nc2cc(CNC3CCC(C(F)(F)F)CC3)c(OCC(F)F)cc21
InChIInChI=1S/C30H38Cl2F5N5O/c1-29(2,3)16-38-13-17-5-10-21(31)27(26(17)32)41-28-40-22-11-18(24(43-15-25(33)34)12-23(22)42(28)4)14-39-20-8-6-19(7-9-20)30(35,36)37/h5,10-12,19-20,25,38-39H,6-9,13-16H2,1-4H3,(H,40,41)
InChIKeyWIVOAJMALAQQMR-UHFFFAOYSA-N
XLogP8.61
TPSA63.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.56
LogP ≤ 58.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 123224034
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-[(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-[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
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-[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-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide
CID 88539190
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
2-(2-chloro-5-cyano-4-fluoroanilino)-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 59529817
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
5-chloro-N-[2,6-dichloro-3-[[(3-fluorocyclobutyl)methylamino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine
CID 123607101

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(Nc2c(Cl)ccc(CNCC(C)(C)C)c2Cl)nc2cc(CNC3CCC(C(F)(F)F)CC3)c(OCC(F)F)cc21.
What is the InChIKey of 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?
The InChIKey is WIVOAJMALAQQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38Cl2F5N5O/c1-29(2,3)16-38-13-17-5-10-21(31)27(26(17)32)41-28-40-22-11-18(24(43-15-25(33)34)12-23(22)42(28)4)14-39-20-8-6-19(7-9-20)30(35,36)37/h5,10-12,19-20,25,38-39H,6-9,13-16H2,1-4H3,(H,40,41).
What are the key properties of 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?
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 has a molecular weight of 650.56 g/mol, XLogP of 8.61, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123679187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).