1,1,1-trifluoro-N-[4-(2-fluoro-5-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]methanesulfonamide

C20H19F7N2O4S2 — CID 20781242

IUPAC1,1,1-trifluoro-N-[4-(2-fluoro-5-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]methanesulfonamide
SMILESCc1ccc(F)c(C2(S(=O)(=O)c3ccc(C(F)(F)F)nc3)CCC(NS(=O)(=O)C(F)(F)F)CC2)c1
InChIInChI=1S/C20H19F7N2O4S2/c1-12-2-4-16(21)15(10-12)18(8-6-13(7-9-18)29-35(32,33)20(25,26)27)34(30,31)14-3-5-17(28-11-14)19(22,23)24/h2-5,10-11,13,29H,6-9H2,1H3
InChIKeySSBHXCLNGADJBI-UHFFFAOYSA-N
MW548.50 g/mol
LogP4.60
Rot. Bonds5

About 1,1,1-trifluoro-N-[4-(2-fluoro-5-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]methanesulfonamide

1,1,1-trifluoro-N-[4-(2-fluoro-5-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]methanesulfonamide (PubChem CID 20781242) has the molecular formula C20H19F7N2O4S2 and a molecular weight of 548.50 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[4-(2-fluoro-5-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[4-(2-fluoro-5-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]methanesulfonamide
PubChem CID20781242
Molecular FormulaC20H19F7N2O4S2
Molecular Weight548.50 g/mol
Exact Mass548.07
IUPAC Name1,1,1-trifluoro-N-[4-(2-fluoro-5-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]methanesulfonamide
SMILESCc1ccc(F)c(C2(S(=O)(=O)c3ccc(C(F)(F)F)nc3)CCC(NS(=O)(=O)C(F)(F)F)CC2)c1
InChIInChI=1S/C20H19F7N2O4S2/c1-12-2-4-16(21)15(10-12)18(8-6-13(7-9-18)29-35(32,33)20(25,26)27)34(30,31)14-3-5-17(28-11-14)19(22,23)24/h2-5,10-11,13,29H,6-9H2,1H3
InChIKeySSBHXCLNGADJBI-UHFFFAOYSA-N
XLogP4.60
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,1,1-trifluoro-N-[4-(2-fluoro-5-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[4-(2-fluoro-5-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[4-(2-fluoro-5-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]methanesulfonamide (CID 20781242) is 1,1,1-trifluoro-N-[4-(2-fluoro-5-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[4-(2-fluoro-5-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[4-(2-fluoro-5-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]methanesulfonamide is Cc1ccc(F)c(C2(S(=O)(=O)c3ccc(C(F)(F)F)nc3)CCC(NS(=O)(=O)C(F)(F)F)CC2)c1.
What is the InChIKey of 1,1,1-trifluoro-N-[4-(2-fluoro-5-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]methanesulfonamide?
The InChIKey is SSBHXCLNGADJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F7N2O4S2/c1-12-2-4-16(21)15(10-12)18(8-6-13(7-9-18)29-35(32,33)20(25,26)27)34(30,31)14-3-5-17(28-11-14)19(22,23)24/h2-5,10-11,13,29H,6-9H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-[4-(2-fluoro-5-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]methanesulfonamide?
1,1,1-trifluoro-N-[4-(2-fluoro-5-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]methanesulfonamide has a molecular weight of 548.50 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[4-(2-fluoro-5-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 20781242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).