1-[2-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide

C25H18Cl4F7NO2 — CID 147724207

IUPAC1-[2-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
SMILESCN(CC(F)(F)F)C(=O)C1(CC(=O)c2ccc(/C(F)=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C25H18Cl4F7NO2/c1-37(11-24(31,32)33)22(39)23(4-5-23)10-20(38)14-3-2-12(6-16(14)26)19(30)9-15(25(34,35)36)13-7-17(27)21(29)18(28)8-13/h2-3,6-9,15H,4-5,10-11H2,1H3/b19-9-
InChIKeyGXDVRPCLMSAHJN-OCKHKDLRSA-N
MW639.22 g/mol
LogP9.33
Rot. Bonds8

About 1-[2-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide

1-[2-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide (PubChem CID 147724207) has the molecular formula C25H18Cl4F7NO2 and a molecular weight of 639.22 g/mol. Its IUPAC name is 1-[2-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
PubChem CID147724207
Molecular FormulaC25H18Cl4F7NO2
Molecular Weight639.22 g/mol
Exact Mass637.00
IUPAC Name1-[2-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
SMILESCN(CC(F)(F)F)C(=O)C1(CC(=O)c2ccc(/C(F)=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C25H18Cl4F7NO2/c1-37(11-24(31,32)33)22(39)23(4-5-23)10-20(38)14-3-2-12(6-16(14)26)19(30)9-15(25(34,35)36)13-7-17(27)21(29)18(28)8-13/h2-3,6-9,15H,4-5,10-11H2,1H3/b19-9-
InChIKeyGXDVRPCLMSAHJN-OCKHKDLRSA-N
XLogP9.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.22
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-[2-sulfanylidene-2-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethyl]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 157223205
2-chloro-N-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 130237173
1-[2-[4-[(Z)-3-(3,5-dibromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-oxoethyl]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 158347285
4-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 147501964
1-[2-[4-[(Z)-3-(4-chloro-3-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-oxoethyl]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 148605096
N-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzamide
CID 130238223
(3S)-1-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one
CID 149351529
2-[cyclopentyl(methyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone
CID 161267203
2-methyl-N-[(2R)-1-[methyl(2,2,2-trifluoroethyl)amino]propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 130268940
(2S)-4-[2-bromo-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-N,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 159620697
2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 130236996
2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide
CID 130269102

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide (CID 147724207) is 1-[2-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide is CN(CC(F)(F)F)C(=O)C1(CC(=O)c2ccc(/C(F)=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 1-[2-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide?
The InChIKey is GXDVRPCLMSAHJN-OCKHKDLRSA-N. The full InChI is InChI=1S/C25H18Cl4F7NO2/c1-37(11-24(31,32)33)22(39)23(4-5-23)10-20(38)14-3-2-12(6-16(14)26)19(30)9-15(25(34,35)36)13-7-17(27)21(29)18(28)8-13/h2-3,6-9,15H,4-5,10-11H2,1H3/b19-9-.
What are the key properties of 1-[2-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide?
1-[2-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide has a molecular weight of 639.22 g/mol, XLogP of 9.33, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 147724207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).