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

C36H34Cl2N4O — CID 126617211

IUPAC3-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzamide
SMILESNC(=O)c1cccc(CN2CCC(c3nn(C4CC4)c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C36H34Cl2N4O/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(40-42(33)31-13-14-31)26-16-18-41(19-17-26)22-23-2-1-3-28(20-23)36(39)43/h1-12,15,20-21,26,31,34H,13-14,16-19,22H2,(H2,39,43)
InChIKeyODGIIGXXHJHUNH-UHFFFAOYSA-N
MW609.60 g/mol
LogP8.34
Rot. Bonds8

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

3-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzamide (PubChem CID 126617211) has the molecular formula C36H34Cl2N4O and a molecular weight of 609.60 g/mol. Its IUPAC name is 3-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzamide
PubChem CID126617211
Molecular FormulaC36H34Cl2N4O
Molecular Weight609.60 g/mol
Exact Mass608.21
IUPAC Name3-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzamide
SMILESNC(=O)c1cccc(CN2CCC(c3nn(C4CC4)c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C36H34Cl2N4O/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(40-42(33)31-13-14-31)26-16-18-41(19-17-26)22-23-2-1-3-28(20-23)36(39)43/h1-12,15,20-21,26,31,34H,13-14,16-19,22H2,(H2,39,43)
InChIKeyODGIIGXXHJHUNH-UHFFFAOYSA-N
XLogP8.34
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.60
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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Related Compounds

5-[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide
CID 126616900
4-[(4-Chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-5-yl]methyl]benzamide
CID 126616908
3-[[4-[5-[(4-Chlorophenyl)-(4-fluorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126617169
4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluoro-N-methylbenzamide
CID 126617184
4-[5-[Bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-1-yl]benzamide
CID 132471035
4-[4-[5-[Bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzamide
CID 126616745
3-[[4-[5-[Bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126616769
3-[[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126616789
4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chloro-N-methylbenzamide
CID 126616835
5-[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzamide
CID 126616851
4-[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzamide
CID 126616856
4-[4-[5-[Bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoic acid
CID 126616858

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzamide?
The IUPAC name of 3-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzamide (CID 126617211) is 3-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for 3-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for 3-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzamide is NC(=O)c1cccc(CN2CCC(c3nn(C4CC4)c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1.
What is the InChIKey of 3-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzamide?
The InChIKey is ODGIIGXXHJHUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34Cl2N4O/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(40-42(33)31-13-14-31)26-16-18-41(19-17-26)22-23-2-1-3-28(20-23)36(39)43/h1-12,15,20-21,26,31,34H,13-14,16-19,22H2,(H2,39,43).
What are the key properties of 3-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzamide?
3-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzamide has a molecular weight of 609.60 g/mol, XLogP of 8.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 126617211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).