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

C36H33ClFN3O2 — CID 126617169

IUPAC3-[[4-[5-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(c3nn(C4CC4)c4ccc(C(c5ccc(F)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C36H33ClFN3O2/c37-29-9-4-24(5-10-29)34(25-6-11-30(38)12-7-25)27-8-15-33-32(21-27)35(39-41(33)31-13-14-31)26-16-18-40(19-17-26)22-23-2-1-3-28(20-23)36(42)43/h1-12,15,20-21,26,31,34H,13-14,16-19,22H2,(H,42,43)
InChIKeyDLYSWSCGANMCKQ-UHFFFAOYSA-N
MW594.13 g/mol
LogP8.42
Rot. Bonds8

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

3-[[4-[5-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 126617169) has the molecular formula C36H33ClFN3O2 and a molecular weight of 594.13 g/mol. Its IUPAC name is 3-[[4-[5-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[5-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID126617169
Molecular FormulaC36H33ClFN3O2
Molecular Weight594.13 g/mol
Exact Mass593.22
IUPAC Name3-[[4-[5-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(c3nn(C4CC4)c4ccc(C(c5ccc(F)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C36H33ClFN3O2/c37-29-9-4-24(5-10-29)34(25-6-11-30(38)12-7-25)27-8-15-33-32(21-27)35(39-41(33)31-13-14-31)26-16-18-40(19-17-26)22-23-2-1-3-28(20-23)36(42)43/h1-12,15,20-21,26,31,34H,13-14,16-19,22H2,(H,42,43)
InChIKeyDLYSWSCGANMCKQ-UHFFFAOYSA-N
XLogP8.42
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.13
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[4-[5-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indazol-3-yl]-1-cyanoethenyl]benzoic acid
CID 117972738
5-[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 126616846
3-[[4-[5-[(4-Chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126616849
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
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-[(2,6-Dichlorophenyl)methyl]-4-fluoroindazol-3-yl]benzoic acid
CID 134822700
1-[(4-Chlorophenyl)methyl]-5-methylindazole-3-carboxylic acid
CID 12312235
3-[[4-[5-[Bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126616769
6-[[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid
CID 126616776
5-[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid
CID 126616784

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[5-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid (CID 126617169) is 3-[[4-[5-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[5-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[5-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCC(c3nn(C4CC4)c4ccc(C(c5ccc(F)cc5)c5ccc(Cl)cc5)cc34)CC2)c1.
What is the InChIKey of 3-[[4-[5-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is DLYSWSCGANMCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33ClFN3O2/c37-29-9-4-24(5-10-29)34(25-6-11-30(38)12-7-25)27-8-15-33-32(21-27)35(39-41(33)31-13-14-31)26-16-18-40(19-17-26)22-23-2-1-3-28(20-23)36(42)43/h1-12,15,20-21,26,31,34H,13-14,16-19,22H2,(H,42,43).
What are the key properties of 3-[[4-[5-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid?
3-[[4-[5-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 594.13 g/mol, XLogP of 8.42, 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-fluorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 126617169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).