N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide

C21H20F6N2O3S — CID 51040510

IUPACN-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC1(NC(=O)c2ccc(C(F)(F)F)cn2)CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H20F6N2O3S/c1-19(29-18(30)17-6-5-14(12-28-17)21(25,26)27)9-7-15(8-10-19)33(31,32)16-4-2-3-13(11-16)20(22,23)24/h2-6,11-12,15H,7-10H2,1H3,(H,29,30)
InChIKeyLFAMVRKGEVMWCC-UHFFFAOYSA-N
MW494.46 g/mol
LogP5.02
Rot. Bonds4

About N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide

N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 51040510) has the molecular formula C21H20F6N2O3S and a molecular weight of 494.46 g/mol. Its IUPAC name is N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID51040510
Molecular FormulaC21H20F6N2O3S
Molecular Weight494.46 g/mol
Exact Mass494.11
IUPAC NameN-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC1(NC(=O)c2ccc(C(F)(F)F)cn2)CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H20F6N2O3S/c1-19(29-18(30)17-6-5-14(12-28-17)21(25,26)27)9-7-15(8-10-19)33(31,32)16-4-2-3-13(11-16)20(22,23)24/h2-6,11-12,15H,7-10H2,1H3,(H,29,30)
InChIKeyLFAMVRKGEVMWCC-UHFFFAOYSA-N
XLogP5.02
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.46
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 51040510) is N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide is CC1(NC(=O)c2ccc(C(F)(F)F)cn2)CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is LFAMVRKGEVMWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N2O3S/c1-19(29-18(30)17-6-5-14(12-28-17)21(25,26)27)9-7-15(8-10-19)33(31,32)16-4-2-3-13(11-16)20(22,23)24/h2-6,11-12,15H,7-10H2,1H3,(H,29,30).
What are the key properties of N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 494.46 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 51040510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).