5-(2,5-dimethylpyrazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine

C28H32F3N5O — CID 130363841

IUPAC5-(2,5-dimethylpyrazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
SMILESCc1cc(-c2ccc3c(c2)nc(Nc2ccc(OC(F)(F)F)cc2)n3[C@H]2C[C@@H](C)CC(C)(C)C2)n(C)n1
InChIInChI=1S/C28H32F3N5O/c1-17-12-21(16-27(3,4)15-17)36-24-11-6-19(25-13-18(2)34-35(25)5)14-23(24)33-26(36)32-20-7-9-22(10-8-20)37-28(29,30)31/h6-11,13-14,17,21H,12,15-16H2,1-5H3,(H,32,33)/t17-,21+/m1/s1
InChIKeyJDEHFVUWCKSVCS-UTKZUKDTSA-N
MW511.59 g/mol
LogP7.77
Rot. Bonds5

About 5-(2,5-dimethylpyrazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine

5-(2,5-dimethylpyrazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine (PubChem CID 130363841) has the molecular formula C28H32F3N5O and a molecular weight of 511.59 g/mol. Its IUPAC name is 5-(2,5-dimethylpyrazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine.

Molecular Properties

Compound Name5-(2,5-dimethylpyrazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
PubChem CID130363841
Molecular FormulaC28H32F3N5O
Molecular Weight511.59 g/mol
Exact Mass511.26
IUPAC Name5-(2,5-dimethylpyrazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
SMILESCc1cc(-c2ccc3c(c2)nc(Nc2ccc(OC(F)(F)F)cc2)n3[C@H]2C[C@@H](C)CC(C)(C)C2)n(C)n1
InChIInChI=1S/C28H32F3N5O/c1-17-12-21(16-27(3,4)15-17)36-24-11-6-19(25-13-18(2)34-35(25)5)14-23(24)33-26(36)32-20-7-9-22(10-8-20)37-28(29,30)31/h6-11,13-14,17,21H,12,15-16H2,1-5H3,(H,32,33)/t17-,21+/m1/s1
InChIKeyJDEHFVUWCKSVCS-UTKZUKDTSA-N
XLogP7.77
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Bay1436032
CID 118310260
N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-(1H-imidazol-1-yl)propan-1-amine
CID 16188575
N-(4-methoxyphenyl)-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 122185731
DC-PRC2in-01
CID 15037469
N-[3-(2-fluoro-4-methoxyphenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide
CID 89501173
(�) 3-(2-{[4-(trifluoromethoxy)phenyl]amino}-1-[(cis)-3,3,5-trimethylcyclohexyl]-1H-benzimidazol-5-yl)propanoic acid
CID 118310258
Methyl 3-(2-((4-(trifluoromethoxy)phenyl)amino)-1-((1S,5S)-3,3,5-trimethylcyclohexyl)-1H-benzo[d]imidazol-5-yl)propanoate
CID 118310303
methyl 3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate
CID 118310363
(�) methyl 3-(6-methyl-2-{[4-(trifluoromethoxy)phenyl]amino}-1-[(cis)-3,3,5-trimethylcyclohexyl]-1H-benzimidazol-5-yl)propanoate
CID 118310365
(�) N,N-dimethyl-3-(2-{[4-(trifluoromethoxy)phenyl]amino}-1-[(cis)-3,3,5-trimethylcyclohexyl]-1H-benzimidazol-5-yl)propanamide
CID 118310366
N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
CID 118310377
(+-) N-[4-(trifluoromethoxy)phenyl]-1-[(cis)-3,3,5-trimethylcyclohexyl]-1H-benzimidazol-2-amine
CID 118310390

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylpyrazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The IUPAC name of 5-(2,5-dimethylpyrazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine (CID 130363841) is 5-(2,5-dimethylpyrazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine.
What is the SMILES notation for 5-(2,5-dimethylpyrazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The canonical SMILES for 5-(2,5-dimethylpyrazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine is Cc1cc(-c2ccc3c(c2)nc(Nc2ccc(OC(F)(F)F)cc2)n3[C@H]2C[C@@H](C)CC(C)(C)C2)n(C)n1.
What is the InChIKey of 5-(2,5-dimethylpyrazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The InChIKey is JDEHFVUWCKSVCS-UTKZUKDTSA-N. The full InChI is InChI=1S/C28H32F3N5O/c1-17-12-21(16-27(3,4)15-17)36-24-11-6-19(25-13-18(2)34-35(25)5)14-23(24)33-26(36)32-20-7-9-22(10-8-20)37-28(29,30)31/h6-11,13-14,17,21H,12,15-16H2,1-5H3,(H,32,33)/t17-,21+/m1/s1.
What are the key properties of 5-(2,5-dimethylpyrazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
5-(2,5-dimethylpyrazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine has a molecular weight of 511.59 g/mol, XLogP of 7.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylpyrazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine is sourced from PubChem (CID 130363841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).