N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(2-methylpropanimidoyl)pyridine-4-carboxamide

C20H19F6N3O — CID 175016989

IUPACN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(2-methylpropanimidoyl)pyridine-4-carboxamide
SMILES[H]/N=C(/c1cc(C(=O)NC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccn1)C(C)C
InChIInChI=1S/C20H19F6N3O/c1-10(2)17(27)16-8-12(4-5-28-16)18(30)29-11(3)13-6-14(19(21,22)23)9-15(7-13)20(24,25)26/h4-11,27H,1-3H3,(H,29,30)/b27-17+
InChIKeyQCUPVIPRKISPDK-WPWMEQJKSA-N
MW431.38 g/mol
LogP5.63
Rot. Bonds5

About N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(2-methylpropanimidoyl)pyridine-4-carboxamide

N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(2-methylpropanimidoyl)pyridine-4-carboxamide (PubChem CID 175016989) has the molecular formula C20H19F6N3O and a molecular weight of 431.38 g/mol. Its IUPAC name is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(2-methylpropanimidoyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(2-methylpropanimidoyl)pyridine-4-carboxamide
PubChem CID175016989
Molecular FormulaC20H19F6N3O
Molecular Weight431.38 g/mol
Exact Mass431.14
IUPAC NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(2-methylpropanimidoyl)pyridine-4-carboxamide
SMILES[H]/N=C(/c1cc(C(=O)NC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccn1)C(C)C
InChIInChI=1S/C20H19F6N3O/c1-10(2)17(27)16-8-12(4-5-28-16)18(30)29-11(3)13-6-14(19(21,22)23)9-15(7-13)20(24,25)26/h4-11,27H,1-3H3,(H,29,30)/b27-17+
InChIKeyQCUPVIPRKISPDK-WPWMEQJKSA-N
XLogP5.63
TPSA65.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.38
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(2-methylpropanimidoyl)pyridine-4-carboxamide
CID 175016988
4-(1-phenylethylcarbamoyl)pyridine-2-carboxylic acid
CID 115730036
2-N-[3,5-bis(trifluoromethyl)phenyl]-6-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]pyridine-2,6-dicarboxamide
CID 122364413
N-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-(2-oxopropyl)pyridine-4-carboxamide
CID 158051254
2-N,4-N-di(propan-2-yl)pyridine-2,4-dicarboxamide
CID 109078008
N-[1-(4-chlorophenyl)ethyl]-2-fluoropyridine-4-carboxamide
CID 61293078
3-(pyrimidin-2-ylamino)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 42948719
3-(dimethylamino)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 37354866
2-fluoro-N-[(1S)-1-phenylethyl]pyridine-4-carboxamide
CID 113233055
2-N-[(2-fluorophenyl)methyl]-4-N-(1-phenylethyl)pyridine-2,4-dicarboxamide
CID 109086006
3-amino-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazine-2-carboxamide
CID 37354088
2-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]pyridine-4-carboxamide
CID 61295487

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(2-methylpropanimidoyl)pyridine-4-carboxamide?
The IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(2-methylpropanimidoyl)pyridine-4-carboxamide (CID 175016989) is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(2-methylpropanimidoyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(2-methylpropanimidoyl)pyridine-4-carboxamide?
The canonical SMILES for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(2-methylpropanimidoyl)pyridine-4-carboxamide is [H]/N=C(/c1cc(C(=O)NC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccn1)C(C)C.
What is the InChIKey of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(2-methylpropanimidoyl)pyridine-4-carboxamide?
The InChIKey is QCUPVIPRKISPDK-WPWMEQJKSA-N. The full InChI is InChI=1S/C20H19F6N3O/c1-10(2)17(27)16-8-12(4-5-28-16)18(30)29-11(3)13-6-14(19(21,22)23)9-15(7-13)20(24,25)26/h4-11,27H,1-3H3,(H,29,30)/b27-17+.
What are the key properties of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(2-methylpropanimidoyl)pyridine-4-carboxamide?
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(2-methylpropanimidoyl)pyridine-4-carboxamide has a molecular weight of 431.38 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(2-methylpropanimidoyl)pyridine-4-carboxamide is sourced from PubChem (CID 175016989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).