(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one

C22H13F7N2O — CID 158588282

IUPAC(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one
SMILESCC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(F)cc1
InChIInChI=1S/C22H13F7N2O/c1-12(32)19(13-2-4-17(23)5-3-13)11-18-6-7-30-20(31-18)14-8-15(21(24,25)26)10-16(9-14)22(27,28)29/h2-11H,1H3/b19-11-
InChIKeyPTYPRNVARSFVLG-ODLFYWEKSA-N
MW454.35 g/mol
LogP6.45
Rot. Bonds4

About (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one

(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one (PubChem CID 158588282) has the molecular formula C22H13F7N2O and a molecular weight of 454.35 g/mol. Its IUPAC name is (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one
PubChem CID158588282
Molecular FormulaC22H13F7N2O
Molecular Weight454.35 g/mol
Exact Mass454.09
IUPAC Name(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one
SMILESCC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(F)cc1
InChIInChI=1S/C22H13F7N2O/c1-12(32)19(13-2-4-17(23)5-3-13)11-18-6-7-30-20(31-18)14-8-15(21(24,25)26)10-16(9-14)22(27,28)29/h2-11H,1H3/b19-11-
InChIKeyPTYPRNVARSFVLG-ODLFYWEKSA-N
XLogP6.45
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.35
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide
CID 49867423
5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11689855
(1S,2S,3S)-1-fluoro-N-hydroxy-2-phenyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxamide
CID 72948224
3-(2-methanimidoyl-6-propylpyrimidin-4-yl)-N,N-dimethyl-5-(trifluoromethyl)benzamide
CID 52944021
N-(2-pyridin-3-ylpyrimidin-4-yl)-3,5-bis(trifluoromethyl)benzamide
CID 1488499
4-(3-Acetylphenyl)-6-propylpyrimidine-2-carbonitrile
CID 49862310
3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-N-methylbenzamide
CID 68232420
3-[2-[[3-Fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]benzamide
CID 68232674
(6aR,7R,10aS)-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 156016958
US10308615, Example 12
CID 124112121
2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-{[3-(trifluoromethyl)phenyl]carbonyl}pyrimidine-2,4-diamine
CID 11974956
N-(3,4-difluorophenyl)-2,4-diphenylpyrimidine-5-carboxamide
CID 1487233

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one?
The IUPAC name of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one (CID 158588282) is (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one is CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(F)cc1.
What is the InChIKey of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one?
The InChIKey is PTYPRNVARSFVLG-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H13F7N2O/c1-12(32)19(13-2-4-17(23)5-3-13)11-18-6-7-30-20(31-18)14-8-15(21(24,25)26)10-16(9-14)22(27,28)29/h2-11H,1H3/b19-11-.
What are the key properties of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one?
(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one has a molecular weight of 454.35 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one is sourced from PubChem (CID 158588282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).