N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]pyridine-4-carboxamide

C18H15F3N4O2 — CID 139824599

IUPACN-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]pyridine-4-carboxamide
SMILESCC(C)(NC(=O)c1ccncc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N4O2/c1-17(2,25-15(26)11-5-7-23-8-6-11)16(27)24-13-4-3-12(10-22)14(9-13)18(19,20)21/h3-9H,1-2H3,(H,24,27)(H,25,26)
InChIKeyCTGWYAFUYXRUNY-UHFFFAOYSA-N
MW376.34 g/mol
LogP3.12
Rot. Bonds4

About N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]pyridine-4-carboxamide

N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]pyridine-4-carboxamide (PubChem CID 139824599) has the molecular formula C18H15F3N4O2 and a molecular weight of 376.34 g/mol. Its IUPAC name is N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]pyridine-4-carboxamide
PubChem CID139824599
Molecular FormulaC18H15F3N4O2
Molecular Weight376.34 g/mol
Exact Mass376.11
IUPAC NameN-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]pyridine-4-carboxamide
SMILESCC(C)(NC(=O)c1ccncc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N4O2/c1-17(2,25-15(26)11-5-7-23-8-6-11)16(27)24-13-4-3-12(10-22)14(9-13)18(19,20)21/h3-9H,1-2H3,(H,24,27)(H,25,26)
InChIKeyCTGWYAFUYXRUNY-UHFFFAOYSA-N
XLogP3.12
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(3,4-difluoropyrazol-1-yl)-2-methylpropanamide
CID 146513802
methyl 4-[[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]amino]-2-fluorobenzoate
CID 155928663
1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]-N-methylpyrazole-4-carboxamide
CID 146513816
N-[4-cyano-3-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide
CID 166405613
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 65483573
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
2-(4-bromo-3-fluoropyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 146513801
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
CID 169069663
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethoxy]anilino]-2-methylpropanamide
CID 71566634
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]pyridine-4-carboxamide (CID 139824599) is N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]pyridine-4-carboxamide is CC(C)(NC(=O)c1ccncc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]pyridine-4-carboxamide?
The InChIKey is CTGWYAFUYXRUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2/c1-17(2,25-15(26)11-5-7-23-8-6-11)16(27)24-13-4-3-12(10-22)14(9-13)18(19,20)21/h3-9H,1-2H3,(H,24,27)(H,25,26).
What are the key properties of N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]pyridine-4-carboxamide?
N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]pyridine-4-carboxamide has a molecular weight of 376.34 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 139824599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).