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

C24H16F8N4OS — CID 145347121

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

(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3,3-difluoroazetidin-1-yl)sulfanylphenyl]prop-2-enamide (PubChem CID 145347121) has the molecular formula C24H16F8N4OS and a molecular weight of 560.47 g/mol. Its IUPAC name is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3,3-difluoroazetidin-1-yl)sulfanylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3,3-difluoroazetidin-1-yl)sulfanylphenyl]prop-2-enamide
• PubChem CID: 145347121
• Molecular Formula: C24H16F8N4OS
• Molecular Weight: 560.47 g/mol
• Exact Mass: 560.09
• IUPAC Name: (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3,3-difluoroazetidin-1-yl)sulfanylphenyl]prop-2-enamide
• SMILES: NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(SN2CC(F)(F)C2)c1
• InChI: InChI=1S/C24H16F8N4OS/c25-22(26)11-36(12-22)38-18-3-1-2-13(8-18)19(20(33)37)10-17-4-5-34-21(35-17)14-6-15(23(27,28)29)9-16(7-14)24(30,31)32/h1-10H,11-12H2,(H2,33,37)/b19-10+
• InChIKey: NHLPAUHEWIQERK-VXLYETTFSA-N
• XLogP: 6.17
• TPSA: 72.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.47
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3,3-difluoroazetidin-1-yl)sulfanylphenyl]prop-2-enamide?

The IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3,3-difluoroazetidin-1-yl)sulfanylphenyl]prop-2-enamide (CID 145347121) is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3,3-difluoroazetidin-1-yl)sulfanylphenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3,3-difluoroazetidin-1-yl)sulfanylphenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3,3-difluoroazetidin-1-yl)sulfanylphenyl]prop-2-enamide is NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(SN2CC(F)(F)C2)c1.

What is the InChIKey of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3,3-difluoroazetidin-1-yl)sulfanylphenyl]prop-2-enamide?

The InChIKey is NHLPAUHEWIQERK-VXLYETTFSA-N. The full InChI is InChI=1S/C24H16F8N4OS/c25-22(26)11-36(12-22)38-18-3-1-2-13(8-18)19(20(33)37)10-17-4-5-34-21(35-17)14-6-15(23(27,28)29)9-16(7-14)24(30,31)32/h1-10H,11-12H2,(H2,33,37)/b19-10+.

What are the key properties of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3,3-difluoroazetidin-1-yl)sulfanylphenyl]prop-2-enamide?

(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3,3-difluoroazetidin-1-yl)sulfanylphenyl]prop-2-enamide has a molecular weight of 560.47 g/mol, XLogP of 6.17, 6 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-(3,3-difluoroazetidin-1-yl)sulfanylphenyl]prop-2-enamide is sourced from PubChem (CID 145347121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).