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

C28H31F3N4OS — CID 130363868

IUPAC5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
SMILESCc1noc(C)c1-c1ccc2c(c1)nc(Nc1ccc(SC(F)(F)F)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/C28H31F3N4OS/c1-16-12-21(15-27(4,5)14-16)35-24-11-6-19(25-17(2)34-36-18(25)3)13-23(24)33-26(35)32-20-7-9-22(10-8-20)37-28(29,30)31/h6-11,13,16,21H,12,14-15H2,1-5H3,(H,32,33)/t16-,21+/m1/s1
InChIKeyVCESBRKLVRUEPU-IERDGZPVSA-N
MW528.64 g/mol
LogP9.05
Rot. Bonds5

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

5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine (PubChem CID 130363868) has the molecular formula C28H31F3N4OS and a molecular weight of 528.64 g/mol. Its IUPAC name is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethylsulfanyl)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-(trifluoromethylsulfanyl)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
PubChem CID130363868
Molecular FormulaC28H31F3N4OS
Molecular Weight528.64 g/mol
Exact Mass528.22
IUPAC Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
SMILESCc1noc(C)c1-c1ccc2c(c1)nc(Nc1ccc(SC(F)(F)F)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/C28H31F3N4OS/c1-16-12-21(15-27(4,5)14-16)35-24-11-6-19(25-17(2)34-36-18(25)3)13-23(24)33-26(35)32-20-7-9-22(10-8-20)37-28(29,30)31/h6-11,13,16,21H,12,14-15H2,1-5H3,(H,32,33)/t16-,21+/m1/s1
InChIKeyVCESBRKLVRUEPU-IERDGZPVSA-N
XLogP9.05
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.64
LogP ≤ 59.05
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-(trifluoromethylsulfanyl)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-(trifluoromethylsulfanyl)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine (CID 130363868) is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethylsulfanyl)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-(trifluoromethylsulfanyl)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-(trifluoromethylsulfanyl)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine is Cc1noc(C)c1-c1ccc2c(c1)nc(Nc1ccc(SC(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-(trifluoromethylsulfanyl)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The InChIKey is VCESBRKLVRUEPU-IERDGZPVSA-N. The full InChI is InChI=1S/C28H31F3N4OS/c1-16-12-21(15-27(4,5)14-16)35-24-11-6-19(25-17(2)34-36-18(25)3)13-23(24)33-26(35)32-20-7-9-22(10-8-20)37-28(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-(trifluoromethylsulfanyl)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine has a molecular weight of 528.64 g/mol, XLogP of 9.05, 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-(trifluoromethylsulfanyl)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine is sourced from PubChem (CID 130363868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).