3-[[5-[5-chloro-2-[[3-chloro-4-(2,4-dichlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid

C28H21Cl4N3O3 — CID 71059986

IUPAC3-[[5-[5-chloro-2-[[3-chloro-4-(2,4-dichlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccc(Cl)cc3Cl)c(Cl)c2)cn1
InChIInChI=1S/C28H21Cl4N3O3/c29-18-3-1-16(23(11-18)17-2-8-26(35-15-17)28(38)33-10-9-27(36)37)14-34-20-5-7-22(25(32)13-20)21-6-4-19(30)12-24(21)31/h1-8,11-13,15,34H,9-10,14H2,(H,33,38)(H,36,37)
InChIKeyRCNHJRLJJWNIDV-UHFFFAOYSA-N
MW589.31 g/mol
LogP7.85
Rot. Bonds9

About 3-[[5-[5-chloro-2-[[3-chloro-4-(2,4-dichlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid

3-[[5-[5-chloro-2-[[3-chloro-4-(2,4-dichlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 71059986) has the molecular formula C28H21Cl4N3O3 and a molecular weight of 589.31 g/mol. Its IUPAC name is 3-[[5-[5-chloro-2-[[3-chloro-4-(2,4-dichlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[5-chloro-2-[[3-chloro-4-(2,4-dichlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID71059986
Molecular FormulaC28H21Cl4N3O3
Molecular Weight589.31 g/mol
Exact Mass587.03
IUPAC Name3-[[5-[5-chloro-2-[[3-chloro-4-(2,4-dichlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccc(Cl)cc3Cl)c(Cl)c2)cn1
InChIInChI=1S/C28H21Cl4N3O3/c29-18-3-1-16(23(11-18)17-2-8-26(35-15-17)28(38)33-10-9-27(36)37)14-34-20-5-7-22(25(32)13-20)21-6-4-19(30)12-24(21)31/h1-8,11-13,15,34H,9-10,14H2,(H,33,38)(H,36,37)
InChIKeyRCNHJRLJJWNIDV-UHFFFAOYSA-N
XLogP7.85
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.31
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[5-[5-chloro-2-[[3-chloro-4-(2,4-dichlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[5-[5-chloro-2-[[4-(3-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060135
3-[[5-[2-[[3-chloro-4-(2-fluoro-4-methylphenyl)anilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060180
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-[[4-[5-chloro-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]benzoyl]amino]propanoic acid
CID 71060230
3-[[5-[2-[(3-chloro-4-iodoanilino)methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 123437557
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-[[3-cyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060064
3-[[5-[2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 86766096
ethane;3-[[5-[2-[(4-phenylanilino)methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 159197439
3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-6-methylphenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71059948
5-[5-[2-[[3-chloro-4-(2-chloro-4-fluorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid
CID 158628448
5-[5-[2-[[3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid
CID 153004619

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-chloro-2-[[3-chloro-4-(2,4-dichlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[5-chloro-2-[[3-chloro-4-(2,4-dichlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 71059986) is 3-[[5-[5-chloro-2-[[3-chloro-4-(2,4-dichlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[5-chloro-2-[[3-chloro-4-(2,4-dichlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[5-chloro-2-[[3-chloro-4-(2,4-dichlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccc(Cl)cc3Cl)c(Cl)c2)cn1.
What is the InChIKey of 3-[[5-[5-chloro-2-[[3-chloro-4-(2,4-dichlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is RCNHJRLJJWNIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl4N3O3/c29-18-3-1-16(23(11-18)17-2-8-26(35-15-17)28(38)33-10-9-27(36)37)14-34-20-5-7-22(25(32)13-20)21-6-4-19(30)12-24(21)31/h1-8,11-13,15,34H,9-10,14H2,(H,33,38)(H,36,37).
What are the key properties of 3-[[5-[5-chloro-2-[[3-chloro-4-(2,4-dichlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
3-[[5-[5-chloro-2-[[3-chloro-4-(2,4-dichlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 589.31 g/mol, XLogP of 7.85, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[5-chloro-2-[[3-chloro-4-(2,4-dichlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71059986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).