4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoic acid

C36H31Cl2N3O3 — CID 126616858

IUPAC4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC(c3nn(C4CC4)c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C36H31Cl2N3O3/c37-28-10-5-22(6-11-28)33(23-7-12-29(38)13-8-23)27-9-16-32-31(21-27)34(39-41(32)30-14-15-30)24-17-19-40(20-18-24)35(42)25-1-3-26(4-2-25)36(43)44/h1-13,16,21,24,30,33H,14-15,17-20H2,(H,43,44)
InChIKeyZBHWMXIOFTUNJH-UHFFFAOYSA-N
MW624.57 g/mol
LogP8.58
Rot. Bonds7

About 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoic acid

4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoic acid (PubChem CID 126616858) has the molecular formula C36H31Cl2N3O3 and a molecular weight of 624.57 g/mol. Its IUPAC name is 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoic acid
PubChem CID126616858
Molecular FormulaC36H31Cl2N3O3
Molecular Weight624.57 g/mol
Exact Mass623.17
IUPAC Name4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC(c3nn(C4CC4)c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C36H31Cl2N3O3/c37-28-10-5-22(6-11-28)33(23-7-12-29(38)13-8-23)27-9-16-32-31(21-27)34(39-41(32)30-14-15-30)24-17-19-40(20-18-24)35(42)25-1-3-26(4-2-25)36(43)44/h1-13,16,21,24,30,33H,14-15,17-20H2,(H,43,44)
InChIKeyZBHWMXIOFTUNJH-UHFFFAOYSA-N
XLogP8.58
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.57
LogP ≤ 58.58
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 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoic acid (CID 126616858) is 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoic acid is O=C(O)c1ccc(C(=O)N2CCC(c3nn(C4CC4)c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1.
What is the InChIKey of 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoic acid?
The InChIKey is ZBHWMXIOFTUNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31Cl2N3O3/c37-28-10-5-22(6-11-28)33(23-7-12-29(38)13-8-23)27-9-16-32-31(21-27)34(39-41(32)30-14-15-30)24-17-19-40(20-18-24)35(42)25-1-3-26(4-2-25)36(43)44/h1-13,16,21,24,30,33H,14-15,17-20H2,(H,43,44).
What are the key properties of 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoic acid?
4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoic acid has a molecular weight of 624.57 g/mol, XLogP of 8.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 126616858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).