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

C30H23Cl2F3N2O3 — CID 157274940

IUPAC5-[5-[3-chloro-2-[[4-(4-chlorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)c1ccc(-c2cc(C(F)(F)F)cc(Cl)c2CNc2ccc(-c3ccc(Cl)cc3)cc2)cn1
InChIInChI=1S/C30H23Cl2F3N2O3/c31-22-9-4-18(5-10-22)19-6-11-23(12-7-19)36-17-25-24(14-21(15-26(25)32)30(33,34)35)20-8-13-27(37-16-20)28(38)2-1-3-29(39)40/h4-16,36H,1-3,17H2,(H,39,40)
InChIKeyAYZFZPSUHDIVNK-UHFFFAOYSA-N
MW587.43 g/mol
LogP8.79
Rot. Bonds10

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

5-[5-[3-chloro-2-[[4-(4-chlorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid (PubChem CID 157274940) has the molecular formula C30H23Cl2F3N2O3 and a molecular weight of 587.43 g/mol. Its IUPAC name is 5-[5-[3-chloro-2-[[4-(4-chlorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[5-[3-chloro-2-[[4-(4-chlorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid
PubChem CID157274940
Molecular FormulaC30H23Cl2F3N2O3
Molecular Weight587.43 g/mol
Exact Mass586.10
IUPAC Name5-[5-[3-chloro-2-[[4-(4-chlorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)c1ccc(-c2cc(C(F)(F)F)cc(Cl)c2CNc2ccc(-c3ccc(Cl)cc3)cc2)cn1
InChIInChI=1S/C30H23Cl2F3N2O3/c31-22-9-4-18(5-10-22)19-6-11-23(12-7-19)36-17-25-24(14-21(15-26(25)32)30(33,34)35)20-8-13-27(37-16-20)28(38)2-1-3-29(39)40/h4-16,36H,1-3,17H2,(H,39,40)
InChIKeyAYZFZPSUHDIVNK-UHFFFAOYSA-N
XLogP8.79
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.43
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[5-[2-[[4-(2,6-dichlorophenyl)anilino]methyl]-3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid
CID 148724152
5-[5-[2-[[3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid
CID 153004619
5-[5-[2-[[3-chloro-4-(2-chloro-4-fluorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid
CID 158628448
3-[[5-[2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 89236088
5-[5-[2-[[4-(4-chlorophenyl)phenyl]carbamoyl]-4,5-difluorophenyl]-2-pyridinyl]-5-oxopentanoic acid
CID 159378716
ethyl 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate
CID 86674261
3-[[5-[2-[[3-chloro-4-(2-chloro-4-methoxyphenyl)anilino]methyl]-3-cyclopropyl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71059862
3-[[5-[2-[[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 89235910
3-[[5-[2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 86766096
3-[[5-[5-chloro-2-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060094
3-[[5-[5-chloro-2-[[4-(3-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060135
3-[[5-[5-chloro-2-[[3-chloro-4-(2,4-dichlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71059986

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-chloro-2-[[4-(4-chlorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid?
The IUPAC name of 5-[5-[3-chloro-2-[[4-(4-chlorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid (CID 157274940) is 5-[5-[3-chloro-2-[[4-(4-chlorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[5-[3-chloro-2-[[4-(4-chlorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[5-[3-chloro-2-[[4-(4-chlorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid is O=C(O)CCCC(=O)c1ccc(-c2cc(C(F)(F)F)cc(Cl)c2CNc2ccc(-c3ccc(Cl)cc3)cc2)cn1.
What is the InChIKey of 5-[5-[3-chloro-2-[[4-(4-chlorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid?
The InChIKey is AYZFZPSUHDIVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2F3N2O3/c31-22-9-4-18(5-10-22)19-6-11-23(12-7-19)36-17-25-24(14-21(15-26(25)32)30(33,34)35)20-8-13-27(37-16-20)28(38)2-1-3-29(39)40/h4-16,36H,1-3,17H2,(H,39,40).
What are the key properties of 5-[5-[3-chloro-2-[[4-(4-chlorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid?
5-[5-[3-chloro-2-[[4-(4-chlorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid has a molecular weight of 587.43 g/mol, XLogP of 8.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-chloro-2-[[4-(4-chlorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid is sourced from PubChem (CID 157274940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).