N-[3-[[2-methyl-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide

C16H14F3N3O — CID 144945731

IUPACN-[3-[[2-methyl-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2cc(C)ncc2C(F)(F)F)c1
InChIInChI=1S/C16H14F3N3O/c1-3-15(23)22-12-6-4-5-11(8-12)21-14-7-10(2)20-9-13(14)16(17,18)19/h3-9H,1H2,2H3,(H,20,21)(H,22,23)
InChIKeyPATHNLOOUQLNES-UHFFFAOYSA-N
MW321.30 g/mol
LogP4.28
Rot. Bonds4

About N-[3-[[2-methyl-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide

N-[3-[[2-methyl-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide (PubChem CID 144945731) has the molecular formula C16H14F3N3O and a molecular weight of 321.30 g/mol. Its IUPAC name is N-[3-[[2-methyl-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-methyl-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide
PubChem CID144945731
Molecular FormulaC16H14F3N3O
Molecular Weight321.30 g/mol
Exact Mass321.11
IUPAC NameN-[3-[[2-methyl-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2cc(C)ncc2C(F)(F)F)c1
InChIInChI=1S/C16H14F3N3O/c1-3-15(23)22-12-6-4-5-11(8-12)21-14-7-10(2)20-9-13(14)16(17,18)19/h3-9H,1H2,2H3,(H,20,21)(H,22,23)
InChIKeyPATHNLOOUQLNES-UHFFFAOYSA-N
XLogP4.28
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145135698
N-[3-[[2-[2-methoxy-4-(propan-2-ylamino)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 69092880
N-[3-[[2-(2-formyl-3,4-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 134342296
CID 145279170
CID 145279170
N-[3-[[4-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175129349
N-[3-[[2-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 175049108
2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
CID 71556767
ethane;N-[3-[[2-[(2-methoxy-6-piperazin-1-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145279179
N-[3-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-ethyl-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145135680
N-(3-tert-butylphenyl)prop-2-enamide
CID 59788882
2-tert-butyl-3-[3-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]azetidine-1-carboxylic acid
CID 174786175
N-[3-[[2-[4-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118465000

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-methyl-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-methyl-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide (CID 144945731) is N-[3-[[2-methyl-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-methyl-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-methyl-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2cc(C)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[[2-methyl-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide?
The InChIKey is PATHNLOOUQLNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O/c1-3-15(23)22-12-6-4-5-11(8-12)21-14-7-10(2)20-9-13(14)16(17,18)19/h3-9H,1H2,2H3,(H,20,21)(H,22,23).
What are the key properties of N-[3-[[2-methyl-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide?
N-[3-[[2-methyl-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide has a molecular weight of 321.30 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-methyl-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 144945731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).