N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-5-(trifluoromethyl)pyridine-2-carboxamide

C18H16F6N2O3S — CID 51040088

IUPACN-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(CNC(=O)c1ccc(C(F)(F)F)cn1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F6N2O3S/c1-16(2,30(28,29)13-5-3-4-11(8-13)17(19,20)21)10-26-15(27)14-7-6-12(9-25-14)18(22,23)24/h3-9H,10H2,1-2H3,(H,26,27)
InChIKeyPNSUPADZXYAWAS-UHFFFAOYSA-N
MW454.39 g/mol
LogP4.10
Rot. Bonds5

About N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-5-(trifluoromethyl)pyridine-2-carboxamide

N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 51040088) has the molecular formula C18H16F6N2O3S and a molecular weight of 454.39 g/mol. Its IUPAC name is N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID51040088
Molecular FormulaC18H16F6N2O3S
Molecular Weight454.39 g/mol
Exact Mass454.08
IUPAC NameN-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(CNC(=O)c1ccc(C(F)(F)F)cn1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F6N2O3S/c1-16(2,30(28,29)13-5-3-4-11(8-13)17(19,20)21)10-26-15(27)14-7-6-12(9-25-14)18(22,23)24/h3-9H,10H2,1-2H3,(H,26,27)
InChIKeyPNSUPADZXYAWAS-UHFFFAOYSA-N
XLogP4.10
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 51040088) is N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-5-(trifluoromethyl)pyridine-2-carboxamide is CC(C)(CNC(=O)c1ccc(C(F)(F)F)cn1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is PNSUPADZXYAWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N2O3S/c1-16(2,30(28,29)13-5-3-4-11(8-13)17(19,20)21)10-26-15(27)14-7-6-12(9-25-14)18(22,23)24/h3-9H,10H2,1-2H3,(H,26,27).
What are the key properties of N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 454.39 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 51040088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).