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

C48H38F13N7O6S2 — CID 145347124

IUPAC(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide;ethane
SMILESCC.CS(=O)(=O)c1ccc(/C(=C\c2ccnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(N)=O)cc1.NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CC(F)C2)cc1
InChIInChI=1S/C24H17F7N4O3S.C22H15F6N3O3S.C2H6/c25-17-11-35(12-17)39(37,38)19-3-1-13(2-4-19)20(21(32)36)10-18-5-6-33-22(34-18)14-7-15(23(26,27)28)9-16(8-14)24(29,30)31;1-35(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;1-2/h1-10,17H,11-12H2,(H2,32,36);2-11H,1H3,(H2,29,32);1-2H3/b20-10+;18-11+;
InChIKeyMHRLPGKJVFTAEE-SQHSVBMKSA-N
MW1119.98 g/mol
LogP10.19
Rot. Bonds11

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

(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide;ethane (PubChem CID 145347124) has the molecular formula C48H38F13N7O6S2 and a molecular weight of 1119.98 g/mol. Its IUPAC name is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide;ethane.

Molecular Properties

Compound Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide;ethane
PubChem CID145347124
Molecular FormulaC48H38F13N7O6S2
Molecular Weight1119.98 g/mol
Exact Mass1119.21
IUPAC Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide;ethane
SMILESCC.CS(=O)(=O)c1ccc(/C(=C\c2ccnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(N)=O)cc1.NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CC(F)C2)cc1
InChIInChI=1S/C24H17F7N4O3S.C22H15F6N3O3S.C2H6/c25-17-11-35(12-17)39(37,38)19-3-1-13(2-4-19)20(21(32)36)10-18-5-6-33-22(34-18)14-7-15(23(26,27)28)9-16(8-14)24(29,30)31;1-35(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;1-2/h1-10,17H,11-12H2,(H2,32,36);2-11H,1H3,(H2,29,32);1-2H3/b20-10+;18-11+;
InChIKeyMHRLPGKJVFTAEE-SQHSVBMKSA-N
XLogP10.19
TPSA209.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.98
LogP ≤ 510.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide;ethane with MolForge

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Related Compounds

4-methylbenzenesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 60202684
2-(4-ethylsulfonylphenyl)-N-[5-(6-fluoro-3-pyridinyl)-4-phenylpyrimidin-2-yl]acetamide
CID 78323481
2-(4-ethylsulfonylphenyl)-N-[4-(4-fluorophenyl)-5-pyridin-3-ylpyrimidin-2-yl]acetamide
CID 78323482
2-(4-ethylsulfonylphenyl)-N-[4-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]acetamide
CID 78323803
4-methylbenzenesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrate
CID 88938034
4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide
CID 90123148
1-[3,5-Bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;4-methylbenzenesulfonic acid
CID 123763504
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide
CID 130176996
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-cyclopropylsulfonylphenyl)prop-2-enamide
CID 130177018
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
CID 130177030
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 130177032
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
CID 130177035

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide;ethane?
The IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide;ethane (CID 145347124) is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide;ethane.
What is the SMILES notation for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide;ethane?
The canonical SMILES for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide;ethane is CC.CS(=O)(=O)c1ccc(/C(=C\c2ccnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(N)=O)cc1.NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CC(F)C2)cc1.
What is the InChIKey of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide;ethane?
The InChIKey is MHRLPGKJVFTAEE-SQHSVBMKSA-N. The full InChI is InChI=1S/C24H17F7N4O3S.C22H15F6N3O3S.C2H6/c25-17-11-35(12-17)39(37,38)19-3-1-13(2-4-19)20(21(32)36)10-18-5-6-33-22(34-18)14-7-15(23(26,27)28)9-16(8-14)24(29,30)31;1-35(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;1-2/h1-10,17H,11-12H2,(H2,32,36);2-11H,1H3,(H2,29,32);1-2H3/b20-10+;18-11+;.
What are the key properties of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide;ethane?
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide;ethane has a molecular weight of 1119.98 g/mol, XLogP of 10.19, 11 rotatable bonds, 2 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-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide;ethane is sourced from PubChem (CID 145347124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).