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

C36H34ClN3O2 — CID 126617120

IUPAC3-[[4-[5-[(4-chlorophenyl)-phenylmethyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(c3nn(C4CC4)c4ccc(C(c5ccccc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C36H34ClN3O2/c37-30-12-9-26(10-13-30)34(25-6-2-1-3-7-25)28-11-16-33-32(22-28)35(38-40(33)31-14-15-31)27-17-19-39(20-18-27)23-24-5-4-8-29(21-24)36(41)42/h1-13,16,21-22,27,31,34H,14-15,17-20,23H2,(H,41,42)
InChIKeyBQTPBKORFYIMSX-UHFFFAOYSA-N
MW576.14 g/mol
LogP8.28
Rot. Bonds8

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

3-[[4-[5-[(4-chlorophenyl)-phenylmethyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 126617120) has the molecular formula C36H34ClN3O2 and a molecular weight of 576.14 g/mol. Its IUPAC name is 3-[[4-[5-[(4-chlorophenyl)-phenylmethyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[5-[(4-chlorophenyl)-phenylmethyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID126617120
Molecular FormulaC36H34ClN3O2
Molecular Weight576.14 g/mol
Exact Mass575.23
IUPAC Name3-[[4-[5-[(4-chlorophenyl)-phenylmethyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(c3nn(C4CC4)c4ccc(C(c5ccccc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C36H34ClN3O2/c37-30-12-9-26(10-13-30)34(25-6-2-1-3-7-25)28-11-16-33-32(22-28)35(38-40(33)31-14-15-31)27-17-19-39(20-18-27)23-24-5-4-8-29(21-24)36(41)42/h1-13,16,21-22,27,31,34H,14-15,17-20,23H2,(H,41,42)
InChIKeyBQTPBKORFYIMSX-UHFFFAOYSA-N
XLogP8.28
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.14
LogP ≤ 58.28
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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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[(4-chlorophenyl)-phenylmethyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[5-[(4-chlorophenyl)-phenylmethyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid (CID 126617120) is 3-[[4-[5-[(4-chlorophenyl)-phenylmethyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[5-[(4-chlorophenyl)-phenylmethyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[5-[(4-chlorophenyl)-phenylmethyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCC(c3nn(C4CC4)c4ccc(C(c5ccccc5)c5ccc(Cl)cc5)cc34)CC2)c1.
What is the InChIKey of 3-[[4-[5-[(4-chlorophenyl)-phenylmethyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is BQTPBKORFYIMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClN3O2/c37-30-12-9-26(10-13-30)34(25-6-2-1-3-7-25)28-11-16-33-32(22-28)35(38-40(33)31-14-15-31)27-17-19-39(20-18-27)23-24-5-4-8-29(21-24)36(41)42/h1-13,16,21-22,27,31,34H,14-15,17-20,23H2,(H,41,42).
What are the key properties of 3-[[4-[5-[(4-chlorophenyl)-phenylmethyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid?
3-[[4-[5-[(4-chlorophenyl)-phenylmethyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 576.14 g/mol, XLogP of 8.28, 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)-phenylmethyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 126617120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).