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

C30H27ClF3N3O4S — CID 126616869

IUPAC4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-5-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C(c2ccc(Cl)cc2)c2ccc3nn(C4CC4)c(C4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)cc1
InChIInChI=1S/C30H27ClF3N3O4S/c31-23-8-5-19(6-9-23)27(18-1-3-21(4-2-18)29(38)39)22-7-12-26-25(17-22)28(37(35-26)24-10-11-24)20-13-15-36(16-14-20)42(40,41)30(32,33)34/h1-9,12,17,20,24,27H,10-11,13-16H2,(H,38,39)
InChIKeyILNVBSTWIMGRFL-UHFFFAOYSA-N
MW618.08 g/mol
LogP6.93
Rot. Bonds7

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

4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-5-yl]methyl]benzoic acid (PubChem CID 126616869) has the molecular formula C30H27ClF3N3O4S and a molecular weight of 618.08 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-5-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-5-yl]methyl]benzoic acid
PubChem CID126616869
Molecular FormulaC30H27ClF3N3O4S
Molecular Weight618.08 g/mol
Exact Mass617.14
IUPAC Name4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-5-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C(c2ccc(Cl)cc2)c2ccc3nn(C4CC4)c(C4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)cc1
InChIInChI=1S/C30H27ClF3N3O4S/c31-23-8-5-19(6-9-23)27(18-1-3-21(4-2-18)29(38)39)22-7-12-26-25(17-22)28(37(35-26)24-10-11-24)20-13-15-36(16-14-20)42(40,41)30(32,33)34/h1-9,12,17,20,24,27H,10-11,13-16H2,(H,38,39)
InChIKeyILNVBSTWIMGRFL-UHFFFAOYSA-N
XLogP6.93
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.08
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-5-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-5-yl]methyl]benzoic acid?
The IUPAC name of 4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-5-yl]methyl]benzoic acid (CID 126616869) is 4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-5-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-5-yl]methyl]benzoic acid?
The canonical SMILES for 4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-5-yl]methyl]benzoic acid is O=C(O)c1ccc(C(c2ccc(Cl)cc2)c2ccc3nn(C4CC4)c(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]indazol-5-yl]methyl]benzoic acid?
The InChIKey is ILNVBSTWIMGRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N3O4S/c31-23-8-5-19(6-9-23)27(18-1-3-21(4-2-18)29(38)39)22-7-12-26-25(17-22)28(37(35-26)24-10-11-24)20-13-15-36(16-14-20)42(40,41)30(32,33)34/h1-9,12,17,20,24,27H,10-11,13-16H2,(H,38,39).
What are the key properties of 4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-5-yl]methyl]benzoic acid?
4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-5-yl]methyl]benzoic acid has a molecular weight of 618.08 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-5-yl]methyl]benzoic acid is sourced from PubChem (CID 126616869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).