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

C36H32Cl2N4O2 — CID 126616745

IUPAC4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzamide
SMILESNC(=O)c1ccc(C(=O)N2CCC(c3nn(C4CC4)c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C36H32Cl2N4O2/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(40-42(32)30-14-15-30)24-17-19-41(20-18-24)36(44)26-3-1-25(2-4-26)35(39)43/h1-13,16,21,24,30,33H,14-15,17-20H2,(H2,39,43)
InChIKeyLFNRTBNDHAJWSH-UHFFFAOYSA-N
MW623.58 g/mol
LogP7.98
Rot. Bonds7

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

4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzamide (PubChem CID 126616745) has the molecular formula C36H32Cl2N4O2 and a molecular weight of 623.58 g/mol. Its IUPAC name is 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzamide.

Molecular Properties

Compound Name4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzamide
PubChem CID126616745
Molecular FormulaC36H32Cl2N4O2
Molecular Weight623.58 g/mol
Exact Mass622.19
IUPAC Name4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzamide
SMILESNC(=O)c1ccc(C(=O)N2CCC(c3nn(C4CC4)c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C36H32Cl2N4O2/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(40-42(32)30-14-15-30)24-17-19-41(20-18-24)36(44)26-3-1-25(2-4-26)35(39)43/h1-13,16,21,24,30,33H,14-15,17-20H2,(H2,39,43)
InChIKeyLFNRTBNDHAJWSH-UHFFFAOYSA-N
XLogP7.98
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.58
LogP ≤ 57.98
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]benzamide?
The IUPAC name of 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzamide (CID 126616745) is 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzamide.
What is the SMILES notation for 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzamide?
The canonical SMILES for 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzamide is NC(=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]benzamide?
The InChIKey is LFNRTBNDHAJWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32Cl2N4O2/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(40-42(32)30-14-15-30)24-17-19-41(20-18-24)36(44)26-3-1-25(2-4-26)35(39)43/h1-13,16,21,24,30,33H,14-15,17-20H2,(H2,39,43).
What are the key properties of 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzamide?
4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzamide has a molecular weight of 623.58 g/mol, XLogP of 7.98, 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]benzamide is sourced from PubChem (CID 126616745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).