tert-butyl N-[[3-[[6-methoxy-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]carbamate

C30H35F6N5O4 — CID 167166515

IUPACtert-butyl N-[[3-[[6-methoxy-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOc1cc2c(cc1C(=O)NC1CCC(C(F)(F)F)CC1)nc(Nc1cc(CNC(=O)OC(C)(C)C)ccc1C(F)(F)F)n2C
InChIInChI=1S/C30H35F6N5O4/c1-28(2,3)45-27(43)37-15-16-6-11-20(30(34,35)36)21(12-16)39-26-40-22-13-19(24(44-5)14-23(22)41(26)4)25(42)38-18-9-7-17(8-10-18)29(31,32)33/h6,11-14,17-18H,7-10,15H2,1-5H3,(H,37,43)(H,38,42)(H,39,40)
InChIKeyPBDAVFKXOMCVQB-UHFFFAOYSA-N
MW643.63 g/mol
LogP7.22
Rot. Bonds7

About tert-butyl N-[[3-[[6-methoxy-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]carbamate

tert-butyl N-[[3-[[6-methoxy-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 167166515) has the molecular formula C30H35F6N5O4 and a molecular weight of 643.63 g/mol. Its IUPAC name is tert-butyl N-[[3-[[6-methoxy-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[6-methoxy-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID167166515
Molecular FormulaC30H35F6N5O4
Molecular Weight643.63 g/mol
Exact Mass643.26
IUPAC Nametert-butyl N-[[3-[[6-methoxy-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOc1cc2c(cc1C(=O)NC1CCC(C(F)(F)F)CC1)nc(Nc1cc(CNC(=O)OC(C)(C)C)ccc1C(F)(F)F)n2C
InChIInChI=1S/C30H35F6N5O4/c1-28(2,3)45-27(43)37-15-16-6-11-20(30(34,35)36)21(12-16)39-26-40-22-13-19(24(44-5)14-23(22)41(26)4)25(42)38-18-9-7-17(8-10-18)29(31,32)33/h6,11-14,17-18H,7-10,15H2,1-5H3,(H,37,43)(H,38,42)(H,39,40)
InChIKeyPBDAVFKXOMCVQB-UHFFFAOYSA-N
XLogP7.22
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.63
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2,2-difluoroethoxy)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 46909028
2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2-fluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 46909124
2-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-(trifluoromethyl)anilino]-5-(2,2-difluoroethoxy)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 88864198
2-(2,6-dichloroanilino)-6-methoxy-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 58562391
2-[5-[(cyclobutanecarbonylamino)methyl]-2-(trifluoromethyl)anilino]-5-(2,2-difluoroethoxy)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 88864223
2-[5-[[(2-cyclopropylacetyl)amino]methyl]-2-(trifluoromethyl)anilino]-5-(2,2-difluoroethoxy)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 88864249
5-(2,2-difluoroethoxy)-3-methyl-2-[5-[(oxolane-2-carbonylamino)methyl]-2-(trifluoromethyl)anilino]-N-[4-(trifluoromethyl)cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 88864243
2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 86669297
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
2-(2,6-dichloroanilino)-6-fluoro-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 45137757
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
5-(2,2-difluoroethoxy)-3-methyl-2-[[5-[[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]methyl]-2-(trifluoromethyl)phenyl]methyl]-N-[4-(trifluoromethyl)cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 162248664

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[6-methoxy-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[6-methoxy-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]carbamate (CID 167166515) is tert-butyl N-[[3-[[6-methoxy-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[6-methoxy-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[6-methoxy-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]carbamate is COc1cc2c(cc1C(=O)NC1CCC(C(F)(F)F)CC1)nc(Nc1cc(CNC(=O)OC(C)(C)C)ccc1C(F)(F)F)n2C.
What is the InChIKey of tert-butyl N-[[3-[[6-methoxy-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is PBDAVFKXOMCVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F6N5O4/c1-28(2,3)45-27(43)37-15-16-6-11-20(30(34,35)36)21(12-16)39-26-40-22-13-19(24(44-5)14-23(22)41(26)4)25(42)38-18-9-7-17(8-10-18)29(31,32)33/h6,11-14,17-18H,7-10,15H2,1-5H3,(H,37,43)(H,38,42)(H,39,40).
What are the key properties of tert-butyl N-[[3-[[6-methoxy-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]carbamate?
tert-butyl N-[[3-[[6-methoxy-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 643.63 g/mol, XLogP of 7.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[6-methoxy-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 167166515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).