N-[(4-methyl-2-methylsulfonylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

C22H19F3N2O4S — CID 155464736

IUPACN-[(4-methyl-2-methylsulfonylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCc1ccc(C(NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)c2ccccc2)c(S(C)(=O)=O)c1
InChIInChI=1S/C22H19F3N2O4S/c1-13-8-9-15(17(12-13)32(2,30)31)19(14-6-4-3-5-7-14)27-21(29)16-10-11-18(22(23,24)25)26-20(16)28/h3-12,19H,1-2H3,(H,26,28)(H,27,29)
InChIKeyPPFASHIGKAVGPV-UHFFFAOYSA-N
MW464.47 g/mol
LogP3.63
Rot. Bonds5

About N-[(4-methyl-2-methylsulfonylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[(4-methyl-2-methylsulfonylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 155464736) has the molecular formula C22H19F3N2O4S and a molecular weight of 464.47 g/mol. Its IUPAC name is N-[(4-methyl-2-methylsulfonylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methyl-2-methylsulfonylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID155464736
Molecular FormulaC22H19F3N2O4S
Molecular Weight464.47 g/mol
Exact Mass464.10
IUPAC NameN-[(4-methyl-2-methylsulfonylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCc1ccc(C(NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)c2ccccc2)c(S(C)(=O)=O)c1
InChIInChI=1S/C22H19F3N2O4S/c1-13-8-9-15(17(12-13)32(2,30)31)19(14-6-4-3-5-7-14)27-21(29)16-10-11-18(22(23,24)25)26-20(16)28/h3-12,19H,1-2H3,(H,26,28)(H,27,29)
InChIKeyPPFASHIGKAVGPV-UHFFFAOYSA-N
XLogP3.63
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-2-methylsulfonylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(4-methyl-2-methylsulfonylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 155464736) is N-[(4-methyl-2-methylsulfonylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(4-methyl-2-methylsulfonylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(4-methyl-2-methylsulfonylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is Cc1ccc(C(NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)c2ccccc2)c(S(C)(=O)=O)c1.
What is the InChIKey of N-[(4-methyl-2-methylsulfonylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is PPFASHIGKAVGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4S/c1-13-8-9-15(17(12-13)32(2,30)31)19(14-6-4-3-5-7-14)27-21(29)16-10-11-18(22(23,24)25)26-20(16)28/h3-12,19H,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N-[(4-methyl-2-methylsulfonylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[(4-methyl-2-methylsulfonylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 464.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-2-methylsulfonylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 155464736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).