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

C22H15F6N3O3S — CID 130177030

IUPAC(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\c2ccnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(N)=O)cc1
InChIInChI=1S/C22H15F6N3O3S/c1-35(33,34)17-4-2-12(3-5-17)18(19(29)32)11-16-6-7-30-20(31-16)13-8-14(21(23,24)25)10-15(9-13)22(26,27)28/h2-11H,1H3,(H2,29,32)/b18-11+
InChIKeyVDNNIFPNUDSLIG-WOJGMQOQSA-N
MW515.44 g/mol
LogP4.61
Rot. Bonds5

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

(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide (PubChem CID 130177030) has the molecular formula C22H15F6N3O3S and a molecular weight of 515.44 g/mol. Its IUPAC name is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
PubChem CID130177030
Molecular FormulaC22H15F6N3O3S
Molecular Weight515.44 g/mol
Exact Mass515.07
IUPAC Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\c2ccnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(N)=O)cc1
InChIInChI=1S/C22H15F6N3O3S/c1-35(33,34)17-4-2-12(3-5-17)18(19(29)32)11-16-6-7-30-20(31-16)13-8-14(21(23,24)25)10-15(9-13)22(26,27)28/h2-11H,1H3,(H2,29,32)/b18-11+
InChIKeyVDNNIFPNUDSLIG-WOJGMQOQSA-N
XLogP4.61
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 54.61
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-(4-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide (CID 130177030) is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide is CS(=O)(=O)c1ccc(/C(=C\c2ccnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(N)=O)cc1.
What is the InChIKey of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is VDNNIFPNUDSLIG-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H15F6N3O3S/c1-35(33,34)17-4-2-12(3-5-17)18(19(29)32)11-16-6-7-30-20(31-16)13-8-14(21(23,24)25)10-15(9-13)22(26,27)28/h2-11H,1H3,(H2,29,32)/b18-11+.
What are the key properties of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide?
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 515.44 g/mol, XLogP of 4.61, 5 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-(4-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 130177030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).