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

C35H31Cl2FN4O3S — CID 126617116

IUPAC4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide
SMILESNC(=O)c1ccc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)cc1F
InChIInChI=1S/C35H31Cl2FN4O3S/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(42(40-32)27-10-11-27)23-15-17-41(18-16-23)46(44,45)28-12-13-29(35(39)43)31(38)20-28/h1-9,12-14,19-20,23,27,33H,10-11,15-18H2,(H2,39,43)
InChIKeyBAGWMRAYYBDQJL-UHFFFAOYSA-N
MW677.63 g/mol
LogP7.66
Rot. Bonds8

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

4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide (PubChem CID 126617116) has the molecular formula C35H31Cl2FN4O3S and a molecular weight of 677.63 g/mol. Its IUPAC name is 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide.

Molecular Properties

Compound Name4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide
PubChem CID126617116
Molecular FormulaC35H31Cl2FN4O3S
Molecular Weight677.63 g/mol
Exact Mass676.15
IUPAC Name4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide
SMILESNC(=O)c1ccc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)cc1F
InChIInChI=1S/C35H31Cl2FN4O3S/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(42(40-32)27-10-11-27)23-15-17-41(18-16-23)46(44,45)28-12-13-29(35(39)43)31(38)20-28/h1-9,12-14,19-20,23,27,33H,10-11,15-18H2,(H2,39,43)
InChIKeyBAGWMRAYYBDQJL-UHFFFAOYSA-N
XLogP7.66
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.63
LogP ≤ 57.66
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-fluorobenzamide?
The IUPAC name of 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide (CID 126617116) is 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide.
What is the SMILES notation for 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide?
The canonical SMILES for 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide is NC(=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-fluorobenzamide?
The InChIKey is BAGWMRAYYBDQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Cl2FN4O3S/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(42(40-32)27-10-11-27)23-15-17-41(18-16-23)46(44,45)28-12-13-29(35(39)43)31(38)20-28/h1-9,12-14,19-20,23,27,33H,10-11,15-18H2,(H2,39,43).
What are the key properties of 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide?
4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide has a molecular weight of 677.63 g/mol, XLogP of 7.66, 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-fluorobenzamide is sourced from PubChem (CID 126617116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).