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

C28H31F3N4O2 — CID 130363837

IUPAC5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
SMILESCc1noc(C)c1-c1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/C28H31F3N4O2/c1-16-12-21(15-27(4,5)14-16)35-24-11-6-19(25-17(2)34-37-18(25)3)13-23(24)33-26(35)32-20-7-9-22(10-8-20)36-28(29,30)31/h6-11,13,16,21H,12,14-15H2,1-5H3,(H,32,33)/t16-,21+/m1/s1
InChIKeyNDUCHRAKQIXMCH-IERDGZPVSA-N
MW512.58 g/mol
LogP8.34
Rot. Bonds5

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

5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine (PubChem CID 130363837) has the molecular formula C28H31F3N4O2 and a molecular weight of 512.58 g/mol. Its IUPAC name is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine.

Molecular Properties

Compound Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
PubChem CID130363837
Molecular FormulaC28H31F3N4O2
Molecular Weight512.58 g/mol
Exact Mass512.24
IUPAC Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
SMILESCc1noc(C)c1-c1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/C28H31F3N4O2/c1-16-12-21(15-27(4,5)14-16)35-24-11-6-19(25-17(2)34-37-18(25)3)13-23(24)33-26(35)32-20-7-9-22(10-8-20)36-28(29,30)31/h6-11,13,16,21H,12,14-15H2,1-5H3,(H,32,33)/t16-,21+/m1/s1
InChIKeyNDUCHRAKQIXMCH-IERDGZPVSA-N
XLogP8.34
TPSA65.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine (CID 130363837) is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine.
What is the SMILES notation for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The canonical SMILES for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine is Cc1noc(C)c1-c1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1.
What is the InChIKey of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The InChIKey is NDUCHRAKQIXMCH-IERDGZPVSA-N. The full InChI is InChI=1S/C28H31F3N4O2/c1-16-12-21(15-27(4,5)14-16)35-24-11-6-19(25-17(2)34-37-18(25)3)13-23(24)33-26(35)32-20-7-9-22(10-8-20)36-28(29,30)31/h6-11,13,16,21H,12,14-15H2,1-5H3,(H,32,33)/t16-,21+/m1/s1.
What are the key properties of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine has a molecular weight of 512.58 g/mol, XLogP of 8.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine is sourced from PubChem (CID 130363837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).