4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide

C25H21ClF10N2O2 — CID 130238268

IUPAC4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide
SMILESCc1cc(C(/C=C(\F)c2ccc(C(=O)NC(C)NC(=O)CC(F)(F)F)c(C(F)(F)F)c2)C(F)(F)F)cc(C)c1Cl
InChIInChI=1S/C25H21ClF10N2O2/c1-11-6-15(7-12(2)21(11)26)17(24(31,32)33)9-19(27)14-4-5-16(18(8-14)25(34,35)36)22(40)38-13(3)37-20(39)10-23(28,29)30/h4-9,13,17H,10H2,1-3H3,(H,37,39)(H,38,40)/b19-9-
InChIKeyGDKXIPSHLOUCEF-OCKHKDLRSA-N
MW606.89 g/mol
LogP7.78
Rot. Bonds7

About 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide

4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide (PubChem CID 130238268) has the molecular formula C25H21ClF10N2O2 and a molecular weight of 606.89 g/mol. Its IUPAC name is 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide
PubChem CID130238268
Molecular FormulaC25H21ClF10N2O2
Molecular Weight606.89 g/mol
Exact Mass606.11
IUPAC Name4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide
SMILESCc1cc(C(/C=C(\F)c2ccc(C(=O)NC(C)NC(=O)CC(F)(F)F)c(C(F)(F)F)c2)C(F)(F)F)cc(C)c1Cl
InChIInChI=1S/C25H21ClF10N2O2/c1-11-6-15(7-12(2)21(11)26)17(24(31,32)33)9-19(27)14-4-5-16(18(8-14)25(34,35)36)22(40)38-13(3)37-20(39)10-23(28,29)30/h4-9,13,17H,10H2,1-3H3,(H,37,39)(H,38,40)/b19-9-
InChIKeyGDKXIPSHLOUCEF-OCKHKDLRSA-N
XLogP7.78
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.89
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide?
The IUPAC name of 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide (CID 130238268) is 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide.
What is the SMILES notation for 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide?
The canonical SMILES for 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide is Cc1cc(C(/C=C(\F)c2ccc(C(=O)NC(C)NC(=O)CC(F)(F)F)c(C(F)(F)F)c2)C(F)(F)F)cc(C)c1Cl.
What is the InChIKey of 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide?
The InChIKey is GDKXIPSHLOUCEF-OCKHKDLRSA-N. The full InChI is InChI=1S/C25H21ClF10N2O2/c1-11-6-15(7-12(2)21(11)26)17(24(31,32)33)9-19(27)14-4-5-16(18(8-14)25(34,35)36)22(40)38-13(3)37-20(39)10-23(28,29)30/h4-9,13,17H,10H2,1-3H3,(H,37,39)(H,38,40)/b19-9-.
What are the key properties of 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide?
4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide has a molecular weight of 606.89 g/mol, XLogP of 7.78, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide is sourced from PubChem (CID 130238268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).