4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2-pyridin-2-ylpropan-2-yl)benzamide

C26H23Cl2F3N2O — CID 89309694

IUPAC4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2-pyridin-2-ylpropan-2-yl)benzamide
SMILESCc1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)NC(C)(C)c1ccccn1
InChIInChI=1S/C26H23Cl2F3N2O/c1-16-12-17(8-10-22(26(29,30)31)18-13-19(27)15-20(28)14-18)7-9-21(16)24(34)33-25(2,3)23-6-4-5-11-32-23/h4-15,22H,1-3H3,(H,33,34)/b10-8+
InChIKeyUTGQLOCXJATZKS-CSKARUKUSA-N
MW507.38 g/mol
LogP7.72
Rot. Bonds6

About 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2-pyridin-2-ylpropan-2-yl)benzamide

4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2-pyridin-2-ylpropan-2-yl)benzamide (PubChem CID 89309694) has the molecular formula C26H23Cl2F3N2O and a molecular weight of 507.38 g/mol. Its IUPAC name is 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2-pyridin-2-ylpropan-2-yl)benzamide.

Molecular Properties

Compound Name4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2-pyridin-2-ylpropan-2-yl)benzamide
PubChem CID89309694
Molecular FormulaC26H23Cl2F3N2O
Molecular Weight507.38 g/mol
Exact Mass506.11
IUPAC Name4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2-pyridin-2-ylpropan-2-yl)benzamide
SMILESCc1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)NC(C)(C)c1ccccn1
InChIInChI=1S/C26H23Cl2F3N2O/c1-16-12-17(8-10-22(26(29,30)31)18-13-19(27)15-20(28)14-18)7-9-21(16)24(34)33-25(2,3)23-6-4-5-11-32-23/h4-15,22H,1-3H3,(H,33,34)/b10-8+
InChIKeyUTGQLOCXJATZKS-CSKARUKUSA-N
XLogP7.72
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.38
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2-pyridin-2-ylpropan-2-yl)benzamide?
The IUPAC name of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2-pyridin-2-ylpropan-2-yl)benzamide (CID 89309694) is 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2-pyridin-2-ylpropan-2-yl)benzamide.
What is the SMILES notation for 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2-pyridin-2-ylpropan-2-yl)benzamide?
The canonical SMILES for 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2-pyridin-2-ylpropan-2-yl)benzamide is Cc1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)NC(C)(C)c1ccccn1.
What is the InChIKey of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2-pyridin-2-ylpropan-2-yl)benzamide?
The InChIKey is UTGQLOCXJATZKS-CSKARUKUSA-N. The full InChI is InChI=1S/C26H23Cl2F3N2O/c1-16-12-17(8-10-22(26(29,30)31)18-13-19(27)15-20(28)14-18)7-9-21(16)24(34)33-25(2,3)23-6-4-5-11-32-23/h4-15,22H,1-3H3,(H,33,34)/b10-8+.
What are the key properties of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2-pyridin-2-ylpropan-2-yl)benzamide?
4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2-pyridin-2-ylpropan-2-yl)benzamide has a molecular weight of 507.38 g/mol, XLogP of 7.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2-pyridin-2-ylpropan-2-yl)benzamide is sourced from PubChem (CID 89309694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).