5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid

C35H30Cl3N3O4S — CID 126616784

IUPAC5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)ccc1Cl
InChIInChI=1S/C35H30Cl3N3O4S/c36-25-6-1-21(2-7-25)33(22-3-8-26(37)9-4-22)24-5-14-32-30(19-24)34(41(39-32)27-10-11-27)23-15-17-40(18-16-23)46(44,45)28-12-13-31(38)29(20-28)35(42)43/h1-9,12-14,19-20,23,27,33H,10-11,15-18H2,(H,42,43)
InChIKeyZFOQTQYDDLIWKA-UHFFFAOYSA-N
MW695.07 g/mol
LogP8.78
Rot. Bonds8

About 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid

5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid (PubChem CID 126616784) has the molecular formula C35H30Cl3N3O4S and a molecular weight of 695.07 g/mol. Its IUPAC name is 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid
PubChem CID126616784
Molecular FormulaC35H30Cl3N3O4S
Molecular Weight695.07 g/mol
Exact Mass693.10
IUPAC Name5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)ccc1Cl
InChIInChI=1S/C35H30Cl3N3O4S/c36-25-6-1-21(2-7-25)33(22-3-8-26(37)9-4-22)24-5-14-32-30(19-24)34(41(39-32)27-10-11-27)23-15-17-40(18-16-23)46(44,45)28-12-13-31(38)29(20-28)35(42)43/h1-9,12-14,19-20,23,27,33H,10-11,15-18H2,(H,42,43)
InChIKeyZFOQTQYDDLIWKA-UHFFFAOYSA-N
XLogP8.78
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.07
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluorobenzoic acid
CID 126616846
3-[[4-[5-[(4-Chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126616849
4-[(4-Chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-5-yl]methyl]benzoic acid
CID 126616869
4-[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 126616874
5-[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide
CID 126616900
3-[[4-[5-[(4-Chlorophenyl)-(4-fluorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126617169
4-[5-[Bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-1-yl]benzoic acid
CID 132471034
3-[[4-[5-[Bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126616769
5-[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 126616773
3-[[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126616789
5-[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylpyridine-2-carboxylic acid
CID 126616847
5-[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzamide
CID 126616851

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid?
The IUPAC name of 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid (CID 126616784) is 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid.
What is the SMILES notation for 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid?
The canonical SMILES for 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid is O=C(O)c1cc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)ccc1Cl.
What is the InChIKey of 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid?
The InChIKey is ZFOQTQYDDLIWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30Cl3N3O4S/c36-25-6-1-21(2-7-25)33(22-3-8-26(37)9-4-22)24-5-14-32-30(19-24)34(41(39-32)27-10-11-27)23-15-17-40(18-16-23)46(44,45)28-12-13-31(38)29(20-28)35(42)43/h1-9,12-14,19-20,23,27,33H,10-11,15-18H2,(H,42,43).
What are the key properties of 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid?
5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid has a molecular weight of 695.07 g/mol, XLogP of 8.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid is sourced from PubChem (CID 126616784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).