4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-hydroxymethyl]benzoic acid

C30H27ClF3N3O5S — CID 126616134

IUPAC4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-hydroxymethyl]benzoic acid
SMILESO=C(O)c1ccc(C(O)(c2ccc(Cl)cc2)c2ccc3nc(C4CC4)n(C4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)cc1
InChIInChI=1S/C30H27ClF3N3O5S/c31-23-10-7-21(8-11-23)29(40,20-5-3-19(4-6-20)28(38)39)22-9-12-25-26(17-22)37(27(35-25)18-1-2-18)24-13-15-36(16-14-24)43(41,42)30(32,33)34/h3-12,17-18,24,40H,1-2,13-16H2,(H,38,39)
InChIKeyRHQWLRPCCNYBON-UHFFFAOYSA-N
MW634.08 g/mol
LogP6.04
Rot. Bonds7

About 4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-hydroxymethyl]benzoic acid

4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-hydroxymethyl]benzoic acid (PubChem CID 126616134) has the molecular formula C30H27ClF3N3O5S and a molecular weight of 634.08 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-hydroxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-hydroxymethyl]benzoic acid
PubChem CID126616134
Molecular FormulaC30H27ClF3N3O5S
Molecular Weight634.08 g/mol
Exact Mass633.13
IUPAC Name4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-hydroxymethyl]benzoic acid
SMILESO=C(O)c1ccc(C(O)(c2ccc(Cl)cc2)c2ccc3nc(C4CC4)n(C4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)cc1
InChIInChI=1S/C30H27ClF3N3O5S/c31-23-10-7-21(8-11-23)29(40,20-5-3-19(4-6-20)28(38)39)22-9-12-25-26(17-22)37(27(35-25)18-1-2-18)24-13-15-36(16-14-24)43(41,42)30(32,33)34/h3-12,17-18,24,40H,1-2,13-16H2,(H,38,39)
InChIKeyRHQWLRPCCNYBON-UHFFFAOYSA-N
XLogP6.04
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.08
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-hydroxymethyl]benzoic acid?
The IUPAC name of 4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-hydroxymethyl]benzoic acid (CID 126616134) is 4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-hydroxymethyl]benzoic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-hydroxymethyl]benzoic acid?
The canonical SMILES for 4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-hydroxymethyl]benzoic acid is O=C(O)c1ccc(C(O)(c2ccc(Cl)cc2)c2ccc3nc(C4CC4)n(C4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-hydroxymethyl]benzoic acid?
The InChIKey is RHQWLRPCCNYBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N3O5S/c31-23-10-7-21(8-11-23)29(40,20-5-3-19(4-6-20)28(38)39)22-9-12-25-26(17-22)37(27(35-25)18-1-2-18)24-13-15-36(16-14-24)43(41,42)30(32,33)34/h3-12,17-18,24,40H,1-2,13-16H2,(H,38,39).
What are the key properties of 4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-hydroxymethyl]benzoic acid?
4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-hydroxymethyl]benzoic acid has a molecular weight of 634.08 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-hydroxymethyl]benzoic acid is sourced from PubChem (CID 126616134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).