3-[[5-[4-chloro-2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-6-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid

C30H24Cl2F3N3O3 — CID 122190363

IUPAC3-[[5-[4-chloro-2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-6-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCc1cc(Cl)ccc1-c1ccc(NCc2cc(Cl)cc(C(F)(F)F)c2-c2ccc(C(=O)NCCC(=O)O)nc2)cc1
InChIInChI=1S/C30H24Cl2F3N3O3/c1-17-12-21(31)5-8-24(17)18-2-6-23(7-3-18)37-16-20-13-22(32)14-25(30(33,34)35)28(20)19-4-9-26(38-15-19)29(41)36-11-10-27(39)40/h2-9,12-15,37H,10-11,16H2,1H3,(H,36,41)(H,39,40)
InChIKeyKPVSJEREKOMPTE-UHFFFAOYSA-N
MW602.44 g/mol
LogP7.87
Rot. Bonds9

About 3-[[5-[4-chloro-2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-6-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid

3-[[5-[4-chloro-2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-6-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 122190363) has the molecular formula C30H24Cl2F3N3O3 and a molecular weight of 602.44 g/mol. Its IUPAC name is 3-[[5-[4-chloro-2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-6-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[4-chloro-2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-6-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID122190363
Molecular FormulaC30H24Cl2F3N3O3
Molecular Weight602.44 g/mol
Exact Mass601.11
IUPAC Name3-[[5-[4-chloro-2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-6-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCc1cc(Cl)ccc1-c1ccc(NCc2cc(Cl)cc(C(F)(F)F)c2-c2ccc(C(=O)NCCC(=O)O)nc2)cc1
InChIInChI=1S/C30H24Cl2F3N3O3/c1-17-12-21(31)5-8-24(17)18-2-6-23(7-3-18)37-16-20-13-22(32)14-25(30(33,34)35)28(20)19-4-9-26(38-15-19)29(41)36-11-10-27(39)40/h2-9,12-15,37H,10-11,16H2,1H3,(H,36,41)(H,39,40)
InChIKeyKPVSJEREKOMPTE-UHFFFAOYSA-N
XLogP7.87
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.44
LogP ≤ 57.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-chloro-2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-6-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[4-chloro-2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-6-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 122190363) is 3-[[5-[4-chloro-2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-6-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[4-chloro-2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-6-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[4-chloro-2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-6-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid is Cc1cc(Cl)ccc1-c1ccc(NCc2cc(Cl)cc(C(F)(F)F)c2-c2ccc(C(=O)NCCC(=O)O)nc2)cc1.
What is the InChIKey of 3-[[5-[4-chloro-2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-6-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is KPVSJEREKOMPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2F3N3O3/c1-17-12-21(31)5-8-24(17)18-2-6-23(7-3-18)37-16-20-13-22(32)14-25(30(33,34)35)28(20)19-4-9-26(38-15-19)29(41)36-11-10-27(39)40/h2-9,12-15,37H,10-11,16H2,1H3,(H,36,41)(H,39,40).
What are the key properties of 3-[[5-[4-chloro-2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-6-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid?
3-[[5-[4-chloro-2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-6-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 602.44 g/mol, XLogP of 7.87, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-chloro-2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-6-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 122190363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).