4-[2-[3,5-dichloro-2-[[methyl-[1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid

C25H23Cl2F3N2O3 — CID 58216278

IUPAC4-[2-[3,5-dichloro-2-[[methyl-[1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
SMILESCC(c1ccccc1C(F)(F)F)N(C)Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H23Cl2F3N2O3/c1-15(18-5-3-4-6-19(18)25(28,29)30)31(2)14-22-20(26)13-21(27)23(33)32(22)12-11-16-7-9-17(10-8-16)24(34)35/h3-10,13,15H,11-12,14H2,1-2H3,(H,34,35)
InChIKeyONCWWHKLFRIOPH-UHFFFAOYSA-N
MW527.37 g/mol
LogP6.31
Rot. Bonds8

About 4-[2-[3,5-dichloro-2-[[methyl-[1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid

4-[2-[3,5-dichloro-2-[[methyl-[1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (PubChem CID 58216278) has the molecular formula C25H23Cl2F3N2O3 and a molecular weight of 527.37 g/mol. Its IUPAC name is 4-[2-[3,5-dichloro-2-[[methyl-[1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3,5-dichloro-2-[[methyl-[1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
PubChem CID58216278
Molecular FormulaC25H23Cl2F3N2O3
Molecular Weight527.37 g/mol
Exact Mass526.10
IUPAC Name4-[2-[3,5-dichloro-2-[[methyl-[1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
SMILESCC(c1ccccc1C(F)(F)F)N(C)Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H23Cl2F3N2O3/c1-15(18-5-3-4-6-19(18)25(28,29)30)31(2)14-22-20(26)13-21(27)23(33)32(22)12-11-16-7-9-17(10-8-16)24(34)35/h3-10,13,15H,11-12,14H2,1-2H3,(H,34,35)
InChIKeyONCWWHKLFRIOPH-UHFFFAOYSA-N
XLogP6.31
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.37
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-dichloro-2-[[methyl-[1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3,5-dichloro-2-[[methyl-[1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (CID 58216278) is 4-[2-[3,5-dichloro-2-[[methyl-[1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3,5-dichloro-2-[[methyl-[1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3,5-dichloro-2-[[methyl-[1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid is CC(c1ccccc1C(F)(F)F)N(C)Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[3,5-dichloro-2-[[methyl-[1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?
The InChIKey is ONCWWHKLFRIOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2F3N2O3/c1-15(18-5-3-4-6-19(18)25(28,29)30)31(2)14-22-20(26)13-21(27)23(33)32(22)12-11-16-7-9-17(10-8-16)24(34)35/h3-10,13,15H,11-12,14H2,1-2H3,(H,34,35).
What are the key properties of 4-[2-[3,5-dichloro-2-[[methyl-[1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?
4-[2-[3,5-dichloro-2-[[methyl-[1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid has a molecular weight of 527.37 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-dichloro-2-[[methyl-[1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid is sourced from PubChem (CID 58216278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).