4-[(Z)-3-[3-chloro-5-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide

C25H18ClF13N2O2 — CID 130236764

IUPAC4-[(Z)-3-[3-chloro-5-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide
SMILESC[C@@H](NC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)cc(CC(F)(F)F)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)NCC(F)(F)F
InChIInChI=1S/C25H18ClF13N2O2/c1-11(20(42)40-10-23(31,32)33)41-21(43)16-3-2-13(7-18(16)25(37,38)39)19(27)8-17(24(34,35)36)14-4-12(5-15(26)6-14)9-22(28,29)30/h2-8,11,17H,9-10H2,1H3,(H,40,42)(H,41,43)/b19-8-/t11-,17?/m1/s1
InChIKeyNUKSEORPQMLXAC-MCMBUVEWSA-N
MW660.86 g/mol
LogP7.92
Rot. Bonds8

About 4-[(Z)-3-[3-chloro-5-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide

4-[(Z)-3-[3-chloro-5-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 130236764) has the molecular formula C25H18ClF13N2O2 and a molecular weight of 660.86 g/mol. Its IUPAC name is 4-[(Z)-3-[3-chloro-5-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(Z)-3-[3-chloro-5-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide
PubChem CID130236764
Molecular FormulaC25H18ClF13N2O2
Molecular Weight660.86 g/mol
Exact Mass660.08
IUPAC Name4-[(Z)-3-[3-chloro-5-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide
SMILESC[C@@H](NC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)cc(CC(F)(F)F)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)NCC(F)(F)F
InChIInChI=1S/C25H18ClF13N2O2/c1-11(20(42)40-10-23(31,32)33)41-21(43)16-3-2-13(7-18(16)25(37,38)39)19(27)8-17(24(34,35)36)14-4-12(5-15(26)6-14)9-22(28,29)30/h2-8,11,17H,9-10H2,1H3,(H,40,42)(H,41,43)/b19-8-/t11-,17?/m1/s1
InChIKeyNUKSEORPQMLXAC-MCMBUVEWSA-N
XLogP7.92
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.86
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(Z)-3-[3-chloro-5-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide with MolForge

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Related Compounds

4-[(Z)-3-[3-chloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130237102
4-[(Z)-3-(3-chloro-5-hydroxyphenyl)-1,4,4-trifluoropent-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 163686495
4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4-trifluoropent-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130236789
4-[(Z)-3-[3,4-dichloro-5-(3,3-dimethylbut-1-ynyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130236735
4-[(Z)-3-[3-(3,3-dimethylbut-1-ynyl)-5-methylphenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130273582
N-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
CID 130236979
N-[1-(butylamino)-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
CID 130237203
2-ethenyl-N-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 130291257
4-[(Z)-3-(3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(1-ethylsulfanylpropan-2-yl)-2-(trifluoromethyl)benzamide
CID 130237406
1-[[4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 130236250
4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)-N-[1,1,1-trifluoro-4-oxo-4-(2,2,2-trifluoroethylamino)butan-2-yl]benzamide
CID 130273378
4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130237278

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-[3-chloro-5-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(Z)-3-[3-chloro-5-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide (CID 130236764) is 4-[(Z)-3-[3-chloro-5-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(Z)-3-[3-chloro-5-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(Z)-3-[3-chloro-5-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide is C[C@@H](NC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)cc(CC(F)(F)F)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)NCC(F)(F)F.
What is the InChIKey of 4-[(Z)-3-[3-chloro-5-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is NUKSEORPQMLXAC-MCMBUVEWSA-N. The full InChI is InChI=1S/C25H18ClF13N2O2/c1-11(20(42)40-10-23(31,32)33)41-21(43)16-3-2-13(7-18(16)25(37,38)39)19(27)8-17(24(34,35)36)14-4-12(5-15(26)6-14)9-22(28,29)30/h2-8,11,17H,9-10H2,1H3,(H,40,42)(H,41,43)/b19-8-/t11-,17?/m1/s1.
What are the key properties of 4-[(Z)-3-[3-chloro-5-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide?
4-[(Z)-3-[3-chloro-5-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 660.86 g/mol, XLogP of 7.92, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-[3-chloro-5-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130236764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).