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

C28H24ClN3O3 — CID 71059622

IUPAC3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(-c2ccccc2CNc2ccc(-c3ccc(Cl)cc3)cc2)cn1
InChIInChI=1S/C28H24ClN3O3/c29-23-10-5-19(6-11-23)20-7-12-24(13-8-20)31-17-21-3-1-2-4-25(21)22-9-14-26(32-18-22)28(35)30-16-15-27(33)34/h1-14,18,31H,15-17H2,(H,30,35)(H,33,34)
InChIKeyKOIZXFRIJXSBBU-UHFFFAOYSA-N
MW485.97 g/mol
LogP5.89
Rot. Bonds9

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

3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 71059622) has the molecular formula C28H24ClN3O3 and a molecular weight of 485.97 g/mol. Its IUPAC name is 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID71059622
Molecular FormulaC28H24ClN3O3
Molecular Weight485.97 g/mol
Exact Mass485.15
IUPAC Name3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(-c2ccccc2CNc2ccc(-c3ccc(Cl)cc3)cc2)cn1
InChIInChI=1S/C28H24ClN3O3/c29-23-10-5-19(6-11-23)20-7-12-24(13-8-20)31-17-21-3-1-2-4-25(21)22-9-14-26(32-18-22)28(35)30-16-15-27(33)34/h1-14,18,31H,15-17H2,(H,30,35)(H,33,34)
InChIKeyKOIZXFRIJXSBBU-UHFFFAOYSA-N
XLogP5.89
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.97
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 71059622) is 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(-c2ccccc2CNc2ccc(-c3ccc(Cl)cc3)cc2)cn1.
What is the InChIKey of 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is KOIZXFRIJXSBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O3/c29-23-10-5-19(6-11-23)20-7-12-24(13-8-20)31-17-21-3-1-2-4-25(21)22-9-14-26(32-18-22)28(35)30-16-15-27(33)34/h1-14,18,31H,15-17H2,(H,30,35)(H,33,34).
What are the key properties of 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 485.97 g/mol, XLogP of 5.89, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71059622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).