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

C19H11F6N5O — CID 130197670

IUPAC(Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide
SMILESNC(=O)/C(=C\c1nccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1
InChIInChI=1S/C19H11F6N5O/c20-18(21,22)12-3-10(4-13(5-12)19(23,24)25)15-1-2-29-16(30-15)6-14(17(26)31)11-7-27-9-28-8-11/h1-9H,(H2,26,31)/b14-6-
InChIKeySNEGSAZBONJEKE-NSIKDUERSA-N
MW439.32 g/mol
LogP4.00
Rot. Bonds4

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

(Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide (PubChem CID 130197670) has the molecular formula C19H11F6N5O and a molecular weight of 439.32 g/mol. Its IUPAC name is (Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide
PubChem CID130197670
Molecular FormulaC19H11F6N5O
Molecular Weight439.32 g/mol
Exact Mass439.09
IUPAC Name(Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide
SMILESNC(=O)/C(=C\c1nccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1
InChIInChI=1S/C19H11F6N5O/c20-18(21,22)12-3-10(4-13(5-12)19(23,24)25)15-1-2-29-16(30-15)6-14(17(26)31)11-7-27-9-28-8-11/h1-9H,(H2,26,31)/b14-6-
InChIKeySNEGSAZBONJEKE-NSIKDUERSA-N
XLogP4.00
TPSA94.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
CID 123168605
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-phenylprop-2-enamide
CID 130176995
(E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enamide
CID 130177000
(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-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide
CID 130176990
4-[3,5-bis(trifluoromethyl)phenyl]-2-methylpyrimidine
CID 143532720
ethyl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
CID 156695946
2-[2-[3,5-bis(trifluoromethyl)phenyl]imidazol-4-ylidene]-2-pyrimidin-5-ylacetamide
CID 172878247
(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-morpholin-4-ylsulfanylphenyl)prop-2-enamide
CID 145347133
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 130197691
(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
CID 130346769

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide?
The IUPAC name of (Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide (CID 130197670) is (Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide.
What is the SMILES notation for (Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide?
The canonical SMILES for (Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide is NC(=O)/C(=C\c1nccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1.
What is the InChIKey of (Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide?
The InChIKey is SNEGSAZBONJEKE-NSIKDUERSA-N. The full InChI is InChI=1S/C19H11F6N5O/c20-18(21,22)12-3-10(4-13(5-12)19(23,24)25)15-1-2-29-16(30-15)6-14(17(26)31)11-7-27-9-28-8-11/h1-9H,(H2,26,31)/b14-6-.
What are the key properties of (Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide?
(Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide has a molecular weight of 439.32 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide is sourced from PubChem (CID 130197670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).