(2S)-4-[4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

C26H19ClF13NO3 — CID 147983693

IUPAC(2S)-4-[4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
SMILESC[C@@H](CC(=O)c1ccc(/C(F)=C/C(c2ccc(OCC(F)(F)F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)NCC(F)(F)F
InChIInChI=1S/C26H19ClF13NO3/c1-12(22(43)41-10-23(29,30)31)6-20(42)15-4-2-14(7-17(15)26(38,39)40)19(28)9-16(25(35,36)37)13-3-5-21(18(27)8-13)44-11-24(32,33)34/h2-5,7-9,12,16H,6,10-11H2,1H3,(H,41,43)/b19-9-/t12-,16?/m0/s1
InChIKeyITSGTKBMZYZZRA-HWTOVGDOSA-N
MW675.87 g/mol
LogP8.84
Rot. Bonds10

About (2S)-4-[4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

(2S)-4-[4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 147983693) has the molecular formula C26H19ClF13NO3 and a molecular weight of 675.87 g/mol. Its IUPAC name is (2S)-4-[4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(2S)-4-[4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID147983693
Molecular FormulaC26H19ClF13NO3
Molecular Weight675.87 g/mol
Exact Mass675.08
IUPAC Name(2S)-4-[4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
SMILESC[C@@H](CC(=O)c1ccc(/C(F)=C/C(c2ccc(OCC(F)(F)F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)NCC(F)(F)F
InChIInChI=1S/C26H19ClF13NO3/c1-12(22(43)41-10-23(29,30)31)6-20(42)15-4-2-14(7-17(15)26(38,39)40)19(28)9-16(25(35,36)37)13-3-5-21(18(27)8-13)44-11-24(32,33)34/h2-5,7-9,12,16H,6,10-11H2,1H3,(H,41,43)/b19-9-/t12-,16?/m0/s1
InChIKeyITSGTKBMZYZZRA-HWTOVGDOSA-N
XLogP8.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.87
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-4-[4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide with MolForge

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Related Compounds

(2S)-4-[4-[(Z)-3-[3,4-dichloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 161260712
(2S)-4-[4-[(Z)-3-(3,4-dichloro-5-prop-1-ynylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 147119835
4-[4-[(Z)-3-(3-chloro-4-ethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 159170237
1-[4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-4,4,4-trifluoro-3-methylbutan-1-one
CID 161018619
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
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
(3R)-1-[4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-7,7,7-trifluoro-3-methylheptane-1,5-dione
CID 159857546
1-[2-[4-[(Z)-3-(4-chloro-3-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 149280007
N-[2-methyl-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]-2-(trifluoromethyl)benzamide
CID 130236839
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
(3S)-1-[4-[(Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one
CID 159643325
4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 130237062

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (2S)-4-[4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (CID 147983693) is (2S)-4-[4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (2S)-4-[4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (2S)-4-[4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is C[C@@H](CC(=O)c1ccc(/C(F)=C/C(c2ccc(OCC(F)(F)F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-4-[4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is ITSGTKBMZYZZRA-HWTOVGDOSA-N. The full InChI is InChI=1S/C26H19ClF13NO3/c1-12(22(43)41-10-23(29,30)31)6-20(42)15-4-2-14(7-17(15)26(38,39)40)19(28)9-16(25(35,36)37)13-3-5-21(18(27)8-13)44-11-24(32,33)34/h2-5,7-9,12,16H,6,10-11H2,1H3,(H,41,43)/b19-9-/t12-,16?/m0/s1.
What are the key properties of (2S)-4-[4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?
(2S)-4-[4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 675.87 g/mol, XLogP of 8.84, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 147983693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).