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

C48H38F14N8O4S2 — CID 145347125

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

(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(methylaminosulfanyl)phenyl]prop-2-enamide;ethane (PubChem CID 145347125) has the molecular formula C48H38F14N8O4S2 and a molecular weight of 1120.99 g/mol. Its IUPAC name is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(methylaminosulfanyl)phenyl]prop-2-enamide;ethane.

Molecular Properties

• Compound Name: (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(methylaminosulfanyl)phenyl]prop-2-enamide;ethane
• PubChem CID: 145347125
• Molecular Formula: C48H38F14N8O4S2
• Molecular Weight: 1120.99 g/mol
• Exact Mass: 1120.22
• IUPAC Name: (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(methylaminosulfanyl)phenyl]prop-2-enamide;ethane
• SMILES: CC.CNSc1cccc(/C(=C\c2ccnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(N)=O)c1.NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CC(F)(F)C2)cc1
• InChI: InChI=1S/C24H16F8N4O3S.C22H16F6N4OS.C2H6/c25-22(26)11-36(12-22)40(38,39)18-3-1-13(2-4-18)19(20(33)37)10-17-5-6-34-21(35-17)14-7-15(23(27,28)29)9-16(8-14)24(30,31)32;1-30-34-17-4-2-3-12(9-17)18(19(29)33)11-16-5-6-31-20(32-16)13-7-14(21(23,24)25)10-15(8-13)22(26,27)28;1-2/h1-10H,11-12H2,(H2,33,37);2-11,30H,1H3,(H2,29,33);1-2H3/b19-10+;18-11+
• InChIKey: REZZWZJXHJTDPU-LANRFFCKSA-N
• XLogP: 11.31
• TPSA: 187.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1120.99
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(methylaminosulfanyl)phenyl]prop-2-enamide;ethane?

The IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(methylaminosulfanyl)phenyl]prop-2-enamide;ethane (CID 145347125) is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(methylaminosulfanyl)phenyl]prop-2-enamide;ethane.

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

The canonical SMILES for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(methylaminosulfanyl)phenyl]prop-2-enamide;ethane is CC.CNSc1cccc(/C(=C\c2ccnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(N)=O)c1.NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CC(F)(F)C2)cc1.

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

The InChIKey is REZZWZJXHJTDPU-LANRFFCKSA-N. The full InChI is InChI=1S/C24H16F8N4O3S.C22H16F6N4OS.C2H6/c25-22(26)11-36(12-22)40(38,39)18-3-1-13(2-4-18)19(20(33)37)10-17-5-6-34-21(35-17)14-7-15(23(27,28)29)9-16(8-14)24(30,31)32;1-30-34-17-4-2-3-12(9-17)18(19(29)33)11-16-5-6-31-20(32-16)13-7-14(21(23,24)25)10-15(8-13)22(26,27)28;1-2/h1-10H,11-12H2,(H2,33,37);2-11,30H,1H3,(H2,29,33);1-2H3/b19-10+;18-11+;.

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

(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(methylaminosulfanyl)phenyl]prop-2-enamide;ethane has a molecular weight of 1120.99 g/mol, XLogP of 11.31, 12 rotatable bonds, 3 hydrogen bond donors, and 10 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-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(methylaminosulfanyl)phenyl]prop-2-enamide;ethane is sourced from PubChem (CID 145347125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).