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

C26H18Cl3F10NOS — CID 157223205

IUPACN-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
SMILESCN(CC(F)(F)F)C(=O)C1(CC(=S)c2ccc(/C(F)=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H18Cl3F10NOS/c1-40(11-24(31,32)33)22(41)23(4-5-23)10-20(42)14-3-2-12(6-16(14)26(37,38)39)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-
InChIKeyATFVXLZEWPRHPM-OCKHKDLRSA-N
MW688.84 g/mol
LogP10.23
Rot. Bonds8

About 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

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 (PubChem CID 157223205) has the molecular formula C26H18Cl3F10NOS and a molecular weight of 688.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID157223205
Molecular FormulaC26H18Cl3F10NOS
Molecular Weight688.84 g/mol
Exact Mass687.00
IUPAC NameN-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
SMILESCN(CC(F)(F)F)C(=O)C1(CC(=S)c2ccc(/C(F)=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H18Cl3F10NOS/c1-40(11-24(31,32)33)22(41)23(4-5-23)10-20(42)14-3-2-12(6-16(14)26(37,38)39)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-
InChIKeyATFVXLZEWPRHPM-OCKHKDLRSA-N
XLogP10.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.84
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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
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
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
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
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
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
4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 130257894
2-[[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioyl]amino]acetic acid
CID 130236889
4-[(Z)-3-(4-bromo-3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide
CID 130236761
N-cyclopropyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
CID 130238206
4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide
CID 130236851

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CC(F)(F)F)C(=O)C1(CC(=S)c2ccc(/C(F)=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2C(F)(F)F)CC1.
What is the InChIKey of 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?
The InChIKey is ATFVXLZEWPRHPM-OCKHKDLRSA-N. The full InChI is InChI=1S/C26H18Cl3F10NOS/c1-40(11-24(31,32)33)22(41)23(4-5-23)10-20(42)14-3-2-12(6-16(14)26(37,38)39)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 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?
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 has a molecular weight of 688.84 g/mol, XLogP of 10.23, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157223205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).