N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-cyano-2,4-dimethyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

C26H24ClF3N4O3S — CID 86763669

IUPACN-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-cyano-2,4-dimethyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1nc(N2CCC(O)(c3ccc(Cl)cc3)CC2)c(C#N)c(C)c1NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H24ClF3N4O3S/c1-16-22(15-31)24(34-12-10-25(35,11-13-34)18-6-8-20(27)9-7-18)32-17(2)23(16)33-38(36,37)21-5-3-4-19(14-21)26(28,29)30/h3-9,14,33,35H,10-13H2,1-2H3
InChIKeyIQOLCPOFTROZHL-UHFFFAOYSA-N
MW565.02 g/mol
LogP5.53
Rot. Bonds5

About N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-cyano-2,4-dimethyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-cyano-2,4-dimethyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 86763669) has the molecular formula C26H24ClF3N4O3S and a molecular weight of 565.02 g/mol. Its IUPAC name is N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-cyano-2,4-dimethyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-cyano-2,4-dimethyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID86763669
Molecular FormulaC26H24ClF3N4O3S
Molecular Weight565.02 g/mol
Exact Mass564.12
IUPAC NameN-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-cyano-2,4-dimethyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1nc(N2CCC(O)(c3ccc(Cl)cc3)CC2)c(C#N)c(C)c1NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H24ClF3N4O3S/c1-16-22(15-31)24(34-12-10-25(35,11-13-34)18-6-8-20(27)9-7-18)32-17(2)23(16)33-38(36,37)21-5-3-4-19(14-21)26(28,29)30/h3-9,14,33,35H,10-13H2,1-2H3
InChIKeyIQOLCPOFTROZHL-UHFFFAOYSA-N
XLogP5.53
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.02
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-cyano-2,4-dimethyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-cyano-2,4-dimethyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 86763669) is N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-cyano-2,4-dimethyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-cyano-2,4-dimethyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-cyano-2,4-dimethyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1nc(N2CCC(O)(c3ccc(Cl)cc3)CC2)c(C#N)c(C)c1NS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-cyano-2,4-dimethyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is IQOLCPOFTROZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N4O3S/c1-16-22(15-31)24(34-12-10-25(35,11-13-34)18-6-8-20(27)9-7-18)32-17(2)23(16)33-38(36,37)21-5-3-4-19(14-21)26(28,29)30/h3-9,14,33,35H,10-13H2,1-2H3.
What are the key properties of N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-cyano-2,4-dimethyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-cyano-2,4-dimethyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 565.02 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-cyano-2,4-dimethyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 86763669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).