(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-phenylprop-2-enamide

C21H13F6N3O — CID 130176995

IUPAC(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-phenylprop-2-enamide
SMILESNC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C21H13F6N3O/c22-20(23,24)14-8-13(9-15(10-14)21(25,26)27)19-29-7-6-16(30-19)11-17(18(28)31)12-4-2-1-3-5-12/h1-11H,(H2,28,31)/b17-11+
InChIKeyQJISQTIJUZUJIG-GZTJUZNOSA-N
MW437.34 g/mol
LogP5.21
Rot. Bonds4

About (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-phenylprop-2-enamide

(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-phenylprop-2-enamide (PubChem CID 130176995) has the molecular formula C21H13F6N3O and a molecular weight of 437.34 g/mol. Its IUPAC name is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-phenylprop-2-enamide
PubChem CID130176995
Molecular FormulaC21H13F6N3O
Molecular Weight437.34 g/mol
Exact Mass437.10
IUPAC Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-phenylprop-2-enamide
SMILESNC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C21H13F6N3O/c22-20(23,24)14-8-13(9-15(10-14)21(25,26)27)19-29-7-6-16(30-19)11-17(18(28)31)12-4-2-1-3-5-12/h1-11H,(H2,28,31)/b17-11+
InChIKeyQJISQTIJUZUJIG-GZTJUZNOSA-N
XLogP5.21
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.34
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3,3-difluoroazetidin-1-yl)sulfanylphenyl]prop-2-enamide
CID 145347121
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide
CID 130176990
(E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide
CID 159983520
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfanylphenyl)prop-2-enamide
CID 145347133
(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one
CID 158588282
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 130197691
(Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide
CID 130197670
2-phenyl-3-pyrimidin-2-ylprop-2-enamide
CID 138629332
(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-chloro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2-chloropyrimidin-5-yl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(6-fluoro-2-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyridin-4-ylbut-3-en-2-one
CID 158279134
2-[3,5-bis(trifluoromethyl)phenyl]pyrimidine
CID 54057342
2-[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]prop-2-enamide
CID 175876313
(E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enamide
CID 130177000

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-phenylprop-2-enamide?
The IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-phenylprop-2-enamide (CID 130176995) is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-phenylprop-2-enamide?
The canonical SMILES for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-phenylprop-2-enamide is NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-phenylprop-2-enamide?
The InChIKey is QJISQTIJUZUJIG-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H13F6N3O/c22-20(23,24)14-8-13(9-15(10-14)21(25,26)27)19-29-7-6-16(30-19)11-17(18(28)31)12-4-2-1-3-5-12/h1-11H,(H2,28,31)/b17-11+.
What are the key properties of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-phenylprop-2-enamide?
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-phenylprop-2-enamide has a molecular weight of 437.34 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-phenylprop-2-enamide is sourced from PubChem (CID 130176995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).