4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trifluorophenyl)but-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide

C23H16F13NO3S — CID 130237432

IUPAC4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trifluorophenyl)but-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
SMILESCC(CS(=O)(=O)CC(F)(F)F)NC(=O)c1ccc(/C(F)=C/C(c2cc(F)c(F)c(F)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C23H16F13NO3S/c1-10(8-41(39,40)9-21(28,29)30)37-20(38)13-3-2-11(4-15(13)23(34,35)36)16(24)7-14(22(31,32)33)12-5-17(25)19(27)18(26)6-12/h2-7,10,14H,8-9H2,1H3,(H,37,38)/b16-7-
InChIKeyQQANCFZIJOYUDS-APSNUPSMSA-N
MW633.43 g/mol
LogP6.87
Rot. Bonds8

About 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trifluorophenyl)but-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide

4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trifluorophenyl)but-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 130237432) has the molecular formula C23H16F13NO3S and a molecular weight of 633.43 g/mol. Its IUPAC name is 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trifluorophenyl)but-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trifluorophenyl)but-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
PubChem CID130237432
Molecular FormulaC23H16F13NO3S
Molecular Weight633.43 g/mol
Exact Mass633.06
IUPAC Name4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trifluorophenyl)but-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
SMILESCC(CS(=O)(=O)CC(F)(F)F)NC(=O)c1ccc(/C(F)=C/C(c2cc(F)c(F)c(F)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C23H16F13NO3S/c1-10(8-41(39,40)9-21(28,29)30)37-20(38)13-3-2-11(4-15(13)23(34,35)36)16(24)7-14(22(31,32)33)12-5-17(25)19(27)18(26)6-12/h2-7,10,14H,8-9H2,1H3,(H,37,38)/b16-7-
InChIKeyQQANCFZIJOYUDS-APSNUPSMSA-N
XLogP6.87
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.43
LogP ≤ 56.87
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 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trifluorophenyl)but-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trifluorophenyl)but-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide (CID 130237432) is 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trifluorophenyl)but-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trifluorophenyl)but-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trifluorophenyl)but-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide is CC(CS(=O)(=O)CC(F)(F)F)NC(=O)c1ccc(/C(F)=C/C(c2cc(F)c(F)c(F)c2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trifluorophenyl)but-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is QQANCFZIJOYUDS-APSNUPSMSA-N. The full InChI is InChI=1S/C23H16F13NO3S/c1-10(8-41(39,40)9-21(28,29)30)37-20(38)13-3-2-11(4-15(13)23(34,35)36)16(24)7-14(22(31,32)33)12-5-17(25)19(27)18(26)6-12/h2-7,10,14H,8-9H2,1H3,(H,37,38)/b16-7-.
What are the key properties of 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trifluorophenyl)but-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?
4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trifluorophenyl)but-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 633.43 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trifluorophenyl)but-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130237432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).