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

C22H19F3N2O2 — CID 42940979

IUPACN-[(3,4-dimethylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCc1ccc(C(NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)c2ccccc2)cc1C
InChIInChI=1S/C22H19F3N2O2/c1-13-8-9-16(12-14(13)2)19(15-6-4-3-5-7-15)27-21(29)17-10-11-18(22(23,24)25)26-20(17)28/h3-12,19H,1-2H3,(H,26,28)(H,27,29)
InChIKeyXTIWPOFJBWRZHY-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.53
Rot. Bonds4

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

N-[(3,4-dimethylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 42940979) has the molecular formula C22H19F3N2O2 and a molecular weight of 400.40 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID42940979
Molecular FormulaC22H19F3N2O2
Molecular Weight400.40 g/mol
Exact Mass400.14
IUPAC NameN-[(3,4-dimethylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCc1ccc(C(NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)c2ccccc2)cc1C
InChIInChI=1S/C22H19F3N2O2/c1-13-8-9-16(12-14(13)2)19(15-6-4-3-5-7-15)27-21(29)17-10-11-18(22(23,24)25)26-20(17)28/h3-12,19H,1-2H3,(H,26,28)(H,27,29)
InChIKeyXTIWPOFJBWRZHY-UHFFFAOYSA-N
XLogP4.53
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(3,4-dimethylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 42940979) is N-[(3,4-dimethylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(3,4-dimethylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(3,4-dimethylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is Cc1ccc(C(NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)c2ccccc2)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is XTIWPOFJBWRZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O2/c1-13-8-9-16(12-14(13)2)19(15-6-4-3-5-7-15)27-21(29)17-10-11-18(22(23,24)25)26-20(17)28/h3-12,19H,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N-[(3,4-dimethylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[(3,4-dimethylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 400.40 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 42940979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).