4-[(E)-4,4-difluoro-3-[3-fluoro-4-(trifluoromethyl)phenyl]pent-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide

C25H21F12NO3S — CID 130236504

IUPAC4-[(E)-4,4-difluoro-3-[3-fluoro-4-(trifluoromethyl)phenyl]pent-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
SMILESC[C@H](CS(=O)(=O)CC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2ccc(C(F)(F)F)c(F)c2)C(C)(F)F)cc1C(F)(F)F
InChIInChI=1S/C25H21F12NO3S/c1-13(11-42(40,41)12-23(29,30)31)38-21(39)16-6-3-14(9-19(16)25(35,36)37)4-7-17(22(2,27)28)15-5-8-18(20(26)10-15)24(32,33)34/h3-10,13,17H,11-12H2,1-2H3,(H,38,39)/b7-4+/t13-,17?/m1/s1
InChIKeyZYLNXRPYAMNXBE-ONDMAUIGSA-N
MW643.49 g/mol
LogP7.41
Rot. Bonds9

About 4-[(E)-4,4-difluoro-3-[3-fluoro-4-(trifluoromethyl)phenyl]pent-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide

4-[(E)-4,4-difluoro-3-[3-fluoro-4-(trifluoromethyl)phenyl]pent-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 130236504) has the molecular formula C25H21F12NO3S and a molecular weight of 643.49 g/mol. Its IUPAC name is 4-[(E)-4,4-difluoro-3-[3-fluoro-4-(trifluoromethyl)phenyl]pent-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(E)-4,4-difluoro-3-[3-fluoro-4-(trifluoromethyl)phenyl]pent-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
PubChem CID130236504
Molecular FormulaC25H21F12NO3S
Molecular Weight643.49 g/mol
Exact Mass643.11
IUPAC Name4-[(E)-4,4-difluoro-3-[3-fluoro-4-(trifluoromethyl)phenyl]pent-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
SMILESC[C@H](CS(=O)(=O)CC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2ccc(C(F)(F)F)c(F)c2)C(C)(F)F)cc1C(F)(F)F
InChIInChI=1S/C25H21F12NO3S/c1-13(11-42(40,41)12-23(29,30)31)38-21(39)16-6-3-14(9-19(16)25(35,36)37)4-7-17(22(2,27)28)15-5-8-18(20(26)10-15)24(32,33)34/h3-10,13,17H,11-12H2,1-2H3,(H,38,39)/b7-4+/t13-,17?/m1/s1
InChIKeyZYLNXRPYAMNXBE-ONDMAUIGSA-N
XLogP7.41
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.49
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(E)-4,4-difluoro-3-[3-fluoro-4-(trifluoromethyl)phenyl]pent-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4,4-difluoro-3-[3-fluoro-4-(trifluoromethyl)phenyl]pent-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(E)-4,4-difluoro-3-[3-fluoro-4-(trifluoromethyl)phenyl]pent-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide (CID 130236504) is 4-[(E)-4,4-difluoro-3-[3-fluoro-4-(trifluoromethyl)phenyl]pent-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(E)-4,4-difluoro-3-[3-fluoro-4-(trifluoromethyl)phenyl]pent-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(E)-4,4-difluoro-3-[3-fluoro-4-(trifluoromethyl)phenyl]pent-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide is C[C@H](CS(=O)(=O)CC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2ccc(C(F)(F)F)c(F)c2)C(C)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[(E)-4,4-difluoro-3-[3-fluoro-4-(trifluoromethyl)phenyl]pent-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is ZYLNXRPYAMNXBE-ONDMAUIGSA-N. The full InChI is InChI=1S/C25H21F12NO3S/c1-13(11-42(40,41)12-23(29,30)31)38-21(39)16-6-3-14(9-19(16)25(35,36)37)4-7-17(22(2,27)28)15-5-8-18(20(26)10-15)24(32,33)34/h3-10,13,17H,11-12H2,1-2H3,(H,38,39)/b7-4+/t13-,17?/m1/s1.
What are the key properties of 4-[(E)-4,4-difluoro-3-[3-fluoro-4-(trifluoromethyl)phenyl]pent-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?
4-[(E)-4,4-difluoro-3-[3-fluoro-4-(trifluoromethyl)phenyl]pent-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 643.49 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4,4-difluoro-3-[3-fluoro-4-(trifluoromethyl)phenyl]pent-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130236504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).