4-[6-ethoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylbutan-2-ol

C30H40F3N3O3 — CID 162614849

IUPAC4-[6-ethoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylbutan-2-ol
SMILESCCOc1cc2c(cc1CCC(C)(C)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1C[C@H](C)CC(C)(C)C1
InChIInChI=1S/C30H40F3N3O3/c1-7-38-26-16-25-24(15-20(26)12-13-29(5,6)37)35-27(36(25)22-14-19(2)17-28(3,4)18-22)34-21-8-10-23(11-9-21)39-30(31,32)33/h8-11,15-16,19,22,37H,7,12-14,17-18H2,1-6H3,(H,34,35)/t19-,22?/m0/s1
InChIKeyWGTJHCCTYCVGNY-YDNXMHBPSA-N
MW547.66 g/mol
LogP8.17
Rot. Bonds9

About 4-[6-ethoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylbutan-2-ol

4-[6-ethoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylbutan-2-ol (PubChem CID 162614849) has the molecular formula C30H40F3N3O3 and a molecular weight of 547.66 g/mol. Its IUPAC name is 4-[6-ethoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[6-ethoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylbutan-2-ol
PubChem CID162614849
Molecular FormulaC30H40F3N3O3
Molecular Weight547.66 g/mol
Exact Mass547.30
IUPAC Name4-[6-ethoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylbutan-2-ol
SMILESCCOc1cc2c(cc1CCC(C)(C)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1C[C@H](C)CC(C)(C)C1
InChIInChI=1S/C30H40F3N3O3/c1-7-38-26-16-25-24(15-20(26)12-13-29(5,6)37)35-27(36(25)22-14-19(2)17-28(3,4)18-22)34-21-8-10-23(11-9-21)39-30(31,32)33/h8-11,15-16,19,22,37H,7,12-14,17-18H2,1-6H3,(H,34,35)/t19-,22?/m0/s1
InChIKeyWGTJHCCTYCVGNY-YDNXMHBPSA-N
XLogP8.17
TPSA68.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-ethoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylbutan-2-ol?
The IUPAC name of 4-[6-ethoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylbutan-2-ol (CID 162614849) is 4-[6-ethoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[6-ethoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[6-ethoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylbutan-2-ol is CCOc1cc2c(cc1CCC(C)(C)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1C[C@H](C)CC(C)(C)C1.
What is the InChIKey of 4-[6-ethoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylbutan-2-ol?
The InChIKey is WGTJHCCTYCVGNY-YDNXMHBPSA-N. The full InChI is InChI=1S/C30H40F3N3O3/c1-7-38-26-16-25-24(15-20(26)12-13-29(5,6)37)35-27(36(25)22-14-19(2)17-28(3,4)18-22)34-21-8-10-23(11-9-21)39-30(31,32)33/h8-11,15-16,19,22,37H,7,12-14,17-18H2,1-6H3,(H,34,35)/t19-,22?/m0/s1.
What are the key properties of 4-[6-ethoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylbutan-2-ol?
4-[6-ethoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylbutan-2-ol has a molecular weight of 547.66 g/mol, XLogP of 8.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-ethoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 162614849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).