4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluoro-N-methylbenzamide

C36H33Cl2FN4O3S — CID 126617184

IUPAC4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)cc1F
InChIInChI=1S/C36H33Cl2FN4O3S/c1-40-36(44)30-14-13-29(21-32(30)39)47(45,46)42-18-16-24(17-19-42)35-31-20-25(6-15-33(31)41-43(35)28-11-12-28)34(22-2-7-26(37)8-3-22)23-4-9-27(38)10-5-23/h2-10,13-15,20-21,24,28,34H,11-12,16-19H2,1H3,(H,40,44)
InChIKeySIRCXEXWROSSHD-UHFFFAOYSA-N
MW691.66 g/mol
LogP7.93
Rot. Bonds8

About 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluoro-N-methylbenzamide

4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluoro-N-methylbenzamide (PubChem CID 126617184) has the molecular formula C36H33Cl2FN4O3S and a molecular weight of 691.66 g/mol. Its IUPAC name is 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluoro-N-methylbenzamide
PubChem CID126617184
Molecular FormulaC36H33Cl2FN4O3S
Molecular Weight691.66 g/mol
Exact Mass690.16
IUPAC Name4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)cc1F
InChIInChI=1S/C36H33Cl2FN4O3S/c1-40-36(44)30-14-13-29(21-32(30)39)47(45,46)42-18-16-24(17-19-42)35-31-20-25(6-15-33(31)41-43(35)28-11-12-28)34(22-2-7-26(37)8-3-22)23-4-9-27(38)10-5-23/h2-10,13-15,20-21,24,28,34H,11-12,16-19H2,1H3,(H,40,44)
InChIKeySIRCXEXWROSSHD-UHFFFAOYSA-N
XLogP7.93
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.66
LogP ≤ 57.93
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluoro-N-methylbenzamide (CID 126617184) is 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)cc1F.
What is the InChIKey of 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluoro-N-methylbenzamide?
The InChIKey is SIRCXEXWROSSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33Cl2FN4O3S/c1-40-36(44)30-14-13-29(21-32(30)39)47(45,46)42-18-16-24(17-19-42)35-31-20-25(6-15-33(31)41-43(35)28-11-12-28)34(22-2-7-26(37)8-3-22)23-4-9-27(38)10-5-23/h2-10,13-15,20-21,24,28,34H,11-12,16-19H2,1H3,(H,40,44).
What are the key properties of 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluoro-N-methylbenzamide?
4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluoro-N-methylbenzamide has a molecular weight of 691.66 g/mol, XLogP of 7.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 126617184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).