[6-fluoro-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate

C27H34FN3O3 — CID 175025943

IUPAC[6-fluoro-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate
SMILESCC(=O)Oc1cc2nc(Nc3ccc(OC(C)C)cc3)n([C@@H]3C[C@H](C)CC(C)(C)C3)c2cc1F
InChIInChI=1S/C27H34FN3O3/c1-16(2)33-21-9-7-19(8-10-21)29-26-30-23-13-25(34-18(4)32)22(28)12-24(23)31(26)20-11-17(3)14-27(5,6)15-20/h7-10,12-13,16-17,20H,11,14-15H2,1-6H3,(H,29,30)/t17-,20+/m0/s1
InChIKeyOASVGPNYDSBDPA-FXAWDEMLSA-N
MW467.59 g/mol
LogP7.02
Rot. Bonds6

About [6-fluoro-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate

[6-fluoro-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate (PubChem CID 175025943) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is [6-fluoro-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate.

Molecular Properties

Compound Name[6-fluoro-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate
PubChem CID175025943
Molecular FormulaC27H34FN3O3
Molecular Weight467.59 g/mol
Exact Mass467.26
IUPAC Name[6-fluoro-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate
SMILESCC(=O)Oc1cc2nc(Nc3ccc(OC(C)C)cc3)n([C@@H]3C[C@H](C)CC(C)(C)C3)c2cc1F
InChIInChI=1S/C27H34FN3O3/c1-16(2)33-21-9-7-19(8-10-21)29-26-30-23-13-25(34-18(4)32)22(28)12-24(23)31(26)20-11-17(3)14-27(5,6)15-20/h7-10,12-13,16-17,20H,11,14-15H2,1-6H3,(H,29,30)/t17-,20+/m0/s1
InChIKeyOASVGPNYDSBDPA-FXAWDEMLSA-N
XLogP7.02
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-fluoro-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate?
The IUPAC name of [6-fluoro-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate (CID 175025943) is [6-fluoro-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate.
What is the SMILES notation for [6-fluoro-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate?
The canonical SMILES for [6-fluoro-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate is CC(=O)Oc1cc2nc(Nc3ccc(OC(C)C)cc3)n([C@@H]3C[C@H](C)CC(C)(C)C3)c2cc1F.
What is the InChIKey of [6-fluoro-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate?
The InChIKey is OASVGPNYDSBDPA-FXAWDEMLSA-N. The full InChI is InChI=1S/C27H34FN3O3/c1-16(2)33-21-9-7-19(8-10-21)29-26-30-23-13-25(34-18(4)32)22(28)12-24(23)31(26)20-11-17(3)14-27(5,6)15-20/h7-10,12-13,16-17,20H,11,14-15H2,1-6H3,(H,29,30)/t17-,20+/m0/s1.
What are the key properties of [6-fluoro-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate?
[6-fluoro-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate has a molecular weight of 467.59 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl] acetate is sourced from PubChem (CID 175025943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).