5-[5-[2-[[3-chloro-4-(2-chloro-4-fluorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid

C30H22Cl2F4N2O3 — CID 158628448

IUPAC5-[5-[2-[[3-chloro-4-(2-chloro-4-fluorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2CNc2ccc(-c3ccc(F)cc3Cl)c(Cl)c2)cn1
InChIInChI=1S/C30H22Cl2F4N2O3/c31-25-13-20(33)7-9-22(25)23-10-8-21(14-26(23)32)37-15-17-4-6-19(30(34,35)36)12-24(17)18-5-11-27(38-16-18)28(39)2-1-3-29(40)41/h4-14,16,37H,1-3,15H2,(H,40,41)
InChIKeyHYWSNXBXYBUTAY-UHFFFAOYSA-N
MW605.42 g/mol
LogP8.93
Rot. Bonds10

About 5-[5-[2-[[3-chloro-4-(2-chloro-4-fluorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid

5-[5-[2-[[3-chloro-4-(2-chloro-4-fluorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid (PubChem CID 158628448) has the molecular formula C30H22Cl2F4N2O3 and a molecular weight of 605.42 g/mol. Its IUPAC name is 5-[5-[2-[[3-chloro-4-(2-chloro-4-fluorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[5-[2-[[3-chloro-4-(2-chloro-4-fluorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid
PubChem CID158628448
Molecular FormulaC30H22Cl2F4N2O3
Molecular Weight605.42 g/mol
Exact Mass604.09
IUPAC Name5-[5-[2-[[3-chloro-4-(2-chloro-4-fluorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2CNc2ccc(-c3ccc(F)cc3Cl)c(Cl)c2)cn1
InChIInChI=1S/C30H22Cl2F4N2O3/c31-25-13-20(33)7-9-22(25)23-10-8-21(14-26(23)32)37-15-17-4-6-19(30(34,35)36)12-24(17)18-5-11-27(38-16-18)28(39)2-1-3-29(40)41/h4-14,16,37H,1-3,15H2,(H,40,41)
InChIKeyHYWSNXBXYBUTAY-UHFFFAOYSA-N
XLogP8.93
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.42
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[5-[2-[[3-chloro-4-(2-chloro-4-fluorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[[3-chloro-4-(2-chloro-4-fluorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid?
The IUPAC name of 5-[5-[2-[[3-chloro-4-(2-chloro-4-fluorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid (CID 158628448) is 5-[5-[2-[[3-chloro-4-(2-chloro-4-fluorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[5-[2-[[3-chloro-4-(2-chloro-4-fluorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[5-[2-[[3-chloro-4-(2-chloro-4-fluorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid is O=C(O)CCCC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2CNc2ccc(-c3ccc(F)cc3Cl)c(Cl)c2)cn1.
What is the InChIKey of 5-[5-[2-[[3-chloro-4-(2-chloro-4-fluorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid?
The InChIKey is HYWSNXBXYBUTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2F4N2O3/c31-25-13-20(33)7-9-22(25)23-10-8-21(14-26(23)32)37-15-17-4-6-19(30(34,35)36)12-24(17)18-5-11-27(38-16-18)28(39)2-1-3-29(40)41/h4-14,16,37H,1-3,15H2,(H,40,41).
What are the key properties of 5-[5-[2-[[3-chloro-4-(2-chloro-4-fluorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid?
5-[5-[2-[[3-chloro-4-(2-chloro-4-fluorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid has a molecular weight of 605.42 g/mol, XLogP of 8.93, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[[3-chloro-4-(2-chloro-4-fluorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid is sourced from PubChem (CID 158628448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).