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

C35H31Cl2N3O2 — CID 126617173

IUPAC4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(c3nn(C4CC4)c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C35H31Cl2N3O2/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(38-40(32)30-14-15-30)24-17-19-39(20-18-24)29-12-5-25(6-13-29)35(41)42/h1-13,16,21,24,30,33H,14-15,17-20H2,(H,41,42)
InChIKeyZCNZLIAPTGMNBK-UHFFFAOYSA-N
MW596.56 g/mol
LogP8.94
Rot. Bonds7

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

4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]benzoic acid (PubChem CID 126617173) has the molecular formula C35H31Cl2N3O2 and a molecular weight of 596.56 g/mol. Its IUPAC name is 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]benzoic acid
PubChem CID126617173
Molecular FormulaC35H31Cl2N3O2
Molecular Weight596.56 g/mol
Exact Mass595.18
IUPAC Name4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(c3nn(C4CC4)c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C35H31Cl2N3O2/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(38-40(32)30-14-15-30)24-17-19-39(20-18-24)29-12-5-25(6-13-29)35(41)42/h1-13,16,21,24,30,33H,14-15,17-20H2,(H,41,42)
InChIKeyZCNZLIAPTGMNBK-UHFFFAOYSA-N
XLogP8.94
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.56
LogP ≤ 58.94
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

ethyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]-4-oxobutanoate
CID 126617203
methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate
CID 126616481
4-[4-[[5-bromo-2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid
CID 170329528
4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid
CID 66723581
[2-[6-[bis(4-chlorophenyl)methyl]-1-[1-(4-carbamoylphenyl)piperidin-4-yl]benzimidazol-2-yl]cyclopropyl] 2,2,2-trifluoroacetate
CID 126642696
4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 118916169
4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluoro-N-methylbenzamide
CID 126617184
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
4-(4-aminopiperidin-1-yl)benzoic acid
CID 18617654
5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde
CID 126655726
4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxy-N-methylbenzamide
CID 126617219
N-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)benzamide
CID 111331512

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]benzoic acid (CID 126617173) is 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]benzoic acid is O=C(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]benzoic acid?
The InChIKey is ZCNZLIAPTGMNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Cl2N3O2/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(38-40(32)30-14-15-30)24-17-19-39(20-18-24)29-12-5-25(6-13-29)35(41)42/h1-13,16,21,24,30,33H,14-15,17-20H2,(H,41,42).
What are the key properties of 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]benzoic acid?
4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]benzoic acid has a molecular weight of 596.56 g/mol, XLogP of 8.94, 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]benzoic acid is sourced from PubChem (CID 126617173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).