3-[[4-[5-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid

C37H33ClF3N3O2 — CID 126616849

IUPAC3-[[4-[5-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(c3nn(C4CC4)c4ccc(C(c5ccc(Cl)cc5)c5ccc(C(F)(F)F)cc5)cc34)CC2)c1
InChIInChI=1S/C37H33ClF3N3O2/c38-30-11-6-25(7-12-30)34(24-4-9-29(10-5-24)37(39,40)41)27-8-15-33-32(21-27)35(42-44(33)31-13-14-31)26-16-18-43(19-17-26)22-23-2-1-3-28(20-23)36(45)46/h1-12,15,20-21,26,31,34H,13-14,16-19,22H2,(H,45,46)
InChIKeyAIAFYPHMHBHYFP-UHFFFAOYSA-N
MW644.14 g/mol
LogP9.30
Rot. Bonds8

About 3-[[4-[5-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid

3-[[4-[5-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 126616849) has the molecular formula C37H33ClF3N3O2 and a molecular weight of 644.14 g/mol. Its IUPAC name is 3-[[4-[5-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[5-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID126616849
Molecular FormulaC37H33ClF3N3O2
Molecular Weight644.14 g/mol
Exact Mass643.22
IUPAC Name3-[[4-[5-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(c3nn(C4CC4)c4ccc(C(c5ccc(Cl)cc5)c5ccc(C(F)(F)F)cc5)cc34)CC2)c1
InChIInChI=1S/C37H33ClF3N3O2/c38-30-11-6-25(7-12-30)34(24-4-9-29(10-5-24)37(39,40)41)27-8-15-33-32(21-27)35(42-44(33)31-13-14-31)26-16-18-43(19-17-26)22-23-2-1-3-28(20-23)36(45)46/h1-12,15,20-21,26,31,34H,13-14,16-19,22H2,(H,45,46)
InChIKeyAIAFYPHMHBHYFP-UHFFFAOYSA-N
XLogP9.30
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.14
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[[2-Chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
CID 73296940
4-[1-[[2-Chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]benzoic acid
CID 73296941
4-[1-[(1R)-1-[2-chloro-6-(trifluoromethyl)phenyl]ethyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
CID 73296944
4-[1-[(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]ethyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
CID 73297113
5-[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 126616846
4-[(4-Chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-5-yl]methyl]benzoic acid
CID 126616869
4-[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 126616874
3-[[4-[5-[(4-Chlorophenyl)-(4-fluorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126617169
4-[5-[Bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-1-yl]benzoic acid
CID 132471034
3-[[4-[5-[Bis(4-fluorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 132471061
4-[1-[1-[2-Chloro-6-(trifluoromethyl)phenyl]ethyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
CID 73296943
3-[[4-[5-[Bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126616769

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[5-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid (CID 126616849) is 3-[[4-[5-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[5-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[5-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCC(c3nn(C4CC4)c4ccc(C(c5ccc(Cl)cc5)c5ccc(C(F)(F)F)cc5)cc34)CC2)c1.
What is the InChIKey of 3-[[4-[5-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is AIAFYPHMHBHYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33ClF3N3O2/c38-30-11-6-25(7-12-30)34(24-4-9-29(10-5-24)37(39,40)41)27-8-15-33-32(21-27)35(42-44(33)31-13-14-31)26-16-18-43(19-17-26)22-23-2-1-3-28(20-23)36(45)46/h1-12,15,20-21,26,31,34H,13-14,16-19,22H2,(H,45,46).
What are the key properties of 3-[[4-[5-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid?
3-[[4-[5-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 644.14 g/mol, XLogP of 9.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 126616849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).