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

C35H32Cl2N4O — CID 126617071

IUPAC4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCC(c3nn(C4CC4)c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C35H32Cl2N4O/c36-27-8-1-22(2-9-27)33(23-3-10-28(37)11-4-23)26-7-16-32-31(21-26)34(39-41(32)30-14-15-30)24-17-19-40(20-18-24)29-12-5-25(6-13-29)35(38)42/h1-13,16,21,24,30,33H,14-15,17-20H2,(H2,38,42)
InChIKeyDIQUEKCLWZJPPM-UHFFFAOYSA-N
MW595.57 g/mol
LogP8.34
Rot. Bonds7

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

4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]benzamide (PubChem CID 126617071) has the molecular formula C35H32Cl2N4O and a molecular weight of 595.57 g/mol. Its IUPAC name is 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]benzamide.

Molecular Properties

Compound Name4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]benzamide
PubChem CID126617071
Molecular FormulaC35H32Cl2N4O
Molecular Weight595.57 g/mol
Exact Mass594.20
IUPAC Name4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCC(c3nn(C4CC4)c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C35H32Cl2N4O/c36-27-8-1-22(2-9-27)33(23-3-10-28(37)11-4-23)26-7-16-32-31(21-26)34(39-41(32)30-14-15-30)24-17-19-40(20-18-24)29-12-5-25(6-13-29)35(38)42/h1-13,16,21,24,30,33H,14-15,17-20H2,(H2,38,42)
InChIKeyDIQUEKCLWZJPPM-UHFFFAOYSA-N
XLogP8.34
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.57
LogP ≤ 58.34
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]piperidin-1-yl]benzamide?
The IUPAC name of 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]benzamide (CID 126617071) is 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]benzamide.
What is the SMILES notation for 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]benzamide?
The canonical SMILES for 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]benzamide is NC(=O)c1ccc(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]piperidin-1-yl]benzamide?
The InChIKey is DIQUEKCLWZJPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Cl2N4O/c36-27-8-1-22(2-9-27)33(23-3-10-28(37)11-4-23)26-7-16-32-31(21-26)34(39-41(32)30-14-15-30)24-17-19-40(20-18-24)29-12-5-25(6-13-29)35(38)42/h1-13,16,21,24,30,33H,14-15,17-20H2,(H2,38,42).
What are the key properties of 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]benzamide?
4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]benzamide has a molecular weight of 595.57 g/mol, XLogP of 8.34, 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]piperidin-1-yl]benzamide is sourced from PubChem (CID 126617071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).