3-[(2R)-1-(2,2-difluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide

C23H17Cl3F9NO3S — CID 140800290

IUPAC3-[(2R)-1-(2,2-difluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
SMILESC[C@@H](CS(=O)(=O)CC(F)F)c1c(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc(C(N)=O)c1C(F)(F)F
InChIInChI=1S/C23H17Cl3F9NO3S/c1-9(7-40(38,39)8-17(28)29)18-11(2-3-12(21(36)37)19(18)23(33,34)35)16(27)6-13(22(30,31)32)10-4-14(24)20(26)15(25)5-10/h2-6,9,13,17H,7-8H2,1H3,(H2,36,37)/b16-6-/t9-,13?/m0/s1
InChIKeyKEYXVCTWEFAJOW-ZUJCBNHXSA-N
MW664.80 g/mol
LogP8.20
Rot. Bonds9

About 3-[(2R)-1-(2,2-difluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide

3-[(2R)-1-(2,2-difluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide (PubChem CID 140800290) has the molecular formula C23H17Cl3F9NO3S and a molecular weight of 664.80 g/mol. Its IUPAC name is 3-[(2R)-1-(2,2-difluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[(2R)-1-(2,2-difluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
PubChem CID140800290
Molecular FormulaC23H17Cl3F9NO3S
Molecular Weight664.80 g/mol
Exact Mass662.99
IUPAC Name3-[(2R)-1-(2,2-difluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
SMILESC[C@@H](CS(=O)(=O)CC(F)F)c1c(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc(C(N)=O)c1C(F)(F)F
InChIInChI=1S/C23H17Cl3F9NO3S/c1-9(7-40(38,39)8-17(28)29)18-11(2-3-12(21(36)37)19(18)23(33,34)35)16(27)6-13(22(30,31)32)10-4-14(24)20(26)15(25)5-10/h2-6,9,13,17H,7-8H2,1H3,(H2,36,37)/b16-6-/t9-,13?/m0/s1
InChIKeyKEYXVCTWEFAJOW-ZUJCBNHXSA-N
XLogP8.20
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.80
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(2,2-difluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 3-[(2R)-1-(2,2-difluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide (CID 140800290) is 3-[(2R)-1-(2,2-difluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[(2R)-1-(2,2-difluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[(2R)-1-(2,2-difluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide is C[C@@H](CS(=O)(=O)CC(F)F)c1c(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc(C(N)=O)c1C(F)(F)F.
What is the InChIKey of 3-[(2R)-1-(2,2-difluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?
The InChIKey is KEYXVCTWEFAJOW-ZUJCBNHXSA-N. The full InChI is InChI=1S/C23H17Cl3F9NO3S/c1-9(7-40(38,39)8-17(28)29)18-11(2-3-12(21(36)37)19(18)23(33,34)35)16(27)6-13(22(30,31)32)10-4-14(24)20(26)15(25)5-10/h2-6,9,13,17H,7-8H2,1H3,(H2,36,37)/b16-6-/t9-,13?/m0/s1.
What are the key properties of 3-[(2R)-1-(2,2-difluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?
3-[(2R)-1-(2,2-difluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide has a molecular weight of 664.80 g/mol, XLogP of 8.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-(2,2-difluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 140800290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).