[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C25H19ClF5NO3S — CID 70685476

IUPAC[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H19ClF5NO3S/c26-16-5-8-18(9-6-16)36(34,35)24(21-15-17(27)7-10-22(21)28)11-13-32(14-12-24)23(33)19-3-1-2-4-20(19)25(29,30)31/h1-10,15H,11-14H2
InChIKeyHGASIMPVJFGFLL-UHFFFAOYSA-N
MW543.94 g/mol
LogP6.24
Rot. Bonds4

About [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 70685476) has the molecular formula C25H19ClF5NO3S and a molecular weight of 543.94 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID70685476
Molecular FormulaC25H19ClF5NO3S
Molecular Weight543.94 g/mol
Exact Mass543.07
IUPAC Name[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H19ClF5NO3S/c26-16-5-8-18(9-6-16)36(34,35)24(21-15-17(27)7-10-22(21)28)11-13-32(14-12-24)23(33)19-3-1-2-4-20(19)25(29,30)31/h1-10,15H,11-14H2
InChIKeyHGASIMPVJFGFLL-UHFFFAOYSA-N
XLogP6.24
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.94
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 70685476) is [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is HGASIMPVJFGFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF5NO3S/c26-16-5-8-18(9-6-16)36(34,35)24(21-15-17(27)7-10-22(21)28)11-13-32(14-12-24)23(33)19-3-1-2-4-20(19)25(29,30)31/h1-10,15H,11-14H2.
What are the key properties of [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 543.94 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 70685476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).