(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide

C20H14F6N4O2 — CID 130176990

IUPAC(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide
SMILESCc1noc(C)c1/C(=C\c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(N)=O
InChIInChI=1S/C20H14F6N4O2/c1-9-16(10(2)32-30-9)15(17(27)31)8-14-3-4-28-18(29-14)11-5-12(19(21,22)23)7-13(6-11)20(24,25)26/h3-8H,1-2H3,(H2,27,31)/b15-8+
InChIKeyINGCBKNLMLSUTN-OVCLIPMQSA-N
MW456.35 g/mol
LogP4.81
Rot. Bonds4

About (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide

(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide (PubChem CID 130176990) has the molecular formula C20H14F6N4O2 and a molecular weight of 456.35 g/mol. Its IUPAC name is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide
PubChem CID130176990
Molecular FormulaC20H14F6N4O2
Molecular Weight456.35 g/mol
Exact Mass456.10
IUPAC Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide
SMILESCc1noc(C)c1/C(=C\c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(N)=O
InChIInChI=1S/C20H14F6N4O2/c1-9-16(10(2)32-30-9)15(17(27)31)8-14-3-4-28-18(29-14)11-5-12(19(21,22)23)7-13(6-11)20(24,25)26/h3-8H,1-2H3,(H2,27,31)/b15-8+
InChIKeyINGCBKNLMLSUTN-OVCLIPMQSA-N
XLogP4.81
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 54.81
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide?
The IUPAC name of (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) is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide is Cc1noc(C)c1/C(=C\c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(N)=O.
What is the InChIKey of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide?
The InChIKey is INGCBKNLMLSUTN-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H14F6N4O2/c1-9-16(10(2)32-30-9)15(17(27)31)8-14-3-4-28-18(29-14)11-5-12(19(21,22)23)7-13(6-11)20(24,25)26/h3-8H,1-2H3,(H2,27,31)/b15-8+.
What are the key properties of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide?
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide has a molecular weight of 456.35 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide is sourced from PubChem (CID 130176990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).