(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(1,1-difluoroethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-2-methylphenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide

C103H80F29N13O10S3 — CID 158054601

About (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(1,1-difluoroethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-2-methylphenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide

(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(1,1-difluoroethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-2-methylphenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide (PubChem CID 158054601) has the molecular formula C103H80F29N13O10S3 and a molecular weight of 2307.00 g/mol. Its IUPAC name is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(1,1-difluoroethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-2-methylphenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(1,1-difluoroethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-2-methylphenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
• PubChem CID: 158054601
• Molecular Formula: C103H80F29N13O10S3
• Molecular Weight: 2307.00 g/mol
• Exact Mass: 2305.49
• IUPAC Name: (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(1,1-difluoroethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-2-methylphenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
• SMILES: CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cc(F)ccc1C.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CCC(F)(F)CC2)cc1.CC(F)(F)C1CCN(S(=O)(=O)c2cccc(/C(=C\c3ccnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)C(N)=O)c2)CC1.NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(S(=O)(=O)N2CCCC2)c1
• InChI: InChI=1S/C28H24F8N4O3S.C27H21F8N3O3S.C25H20F6N4O3S.C23H15F7N2O/c1-26(29,30)18-6-9-40(10-7-18)44(42,43)22-4-2-3-16(13-22)23(24(37)41)15-21-5-8-38-25(39-21)17-11-19(27(31,32)33)14-20(12-17)28(34,35)36;1-16(39)23(17-2-4-22(5-3-17)42(40,41)38-10-7-25(28,29)8-11-38)15-21-6-9-36-24(37-21)18-12-19(26(30,31)32)14-20(13-18)27(33,34)35;26-24(27,28)17-10-16(11-18(13-17)25(29,30)31)23-33-7-6-19(34-23)14-21(22(32)36)15-4-3-5-20(12-15)39(37,38)35-8-1-2-9-35;1-12-3-4-17(24)10-19(12)20(13(2)33)11-18-5-6-31-21(32-18)14-7-15(22(25,26)27)9-16(8-14)23(28,29)30/h2-5,8,11-15,18H,6-7,9-10H2,1H3,(H2,37,41);2-6,9,12-15H,7-8,10-11H2,1H3;3-7,10-14H,1-2,8-9H2,(H2,32,36);3-11H,1-2H3/b23-15+;23-15-;21-14+;20-11-
• InChIKey: FJWRTJSPANTRFM-QSLVXBTLSA-N
• XLogP: 24.74
• TPSA: 335.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2307.00
LogP ≤ 5	24.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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-[4-(1,1-difluoroethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-2-methylphenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(1,1-difluoroethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-2-methylphenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide (CID 158054601) is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(1,1-difluoroethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-2-methylphenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(1,1-difluoroethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-2-methylphenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(1,1-difluoroethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-2-methylphenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide is CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cc(F)ccc1C.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CCC(F)(F)CC2)cc1.CC(F)(F)C1CCN(S(=O)(=O)c2cccc(/C(=C\c3ccnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)C(N)=O)c2)CC1.NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(S(=O)(=O)N2CCCC2)c1.

What is the InChIKey of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(1,1-difluoroethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-2-methylphenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide?

The InChIKey is FJWRTJSPANTRFM-QSLVXBTLSA-N. The full InChI is InChI=1S/C28H24F8N4O3S.C27H21F8N3O3S.C25H20F6N4O3S.C23H15F7N2O/c1-26(29,30)18-6-9-40(10-7-18)44(42,43)22-4-2-3-16(13-22)23(24(37)41)15-21-5-8-38-25(39-21)17-11-19(27(31,32)33)14-20(12-17)28(34,35)36;1-16(39)23(17-2-4-22(5-3-17)42(40,41)38-10-7-25(28,29)8-11-38)15-21-6-9-36-24(37-21)18-12-19(26(30,31)32)14-20(13-18)27(33,34)35;26-24(27,28)17-10-16(11-18(13-17)25(29,30)31)23-33-7-6-19(34-23)14-21(22(32)36)15-4-3-5-20(12-15)39(37,38)35-8-1-2-9-35;1-12-3-4-17(24)10-19(12)20(13(2)33)11-18-5-6-31-21(32-18)14-7-15(22(25,26)27)9-16(8-14)23(28,29)30/h2-5,8,11-15,18H,6-7,9-10H2,1H3,(H2,37,41);2-6,9,12-15H,7-8,10-11H2,1H3;3-7,10-14H,1-2,8-9H2,(H2,32,36);3-11H,1-2H3/b23-15+;23-15-;21-14+;20-11-.

What are the key properties of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(1,1-difluoroethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-2-methylphenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide?

(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(1,1-difluoroethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-2-methylphenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 2307.00 g/mol, XLogP of 24.74, 23 rotatable bonds, 2 hydrogen bond donors, and 18 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-[4-(1,1-difluoroethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-2-methylphenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 158054601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).