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

C30H24Cl2F3N3O3 — CID 71059855

IUPAC3-[[5-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCc1cc(Cl)ccc1-c1ccc(NCc2ccc(C(F)(F)F)cc2-c2ccc(C(=O)NCCC(=O)O)nc2)cc1Cl
InChIInChI=1S/C30H24Cl2F3N3O3/c1-17-12-21(31)5-7-23(17)24-8-6-22(14-26(24)32)37-15-18-2-4-20(30(33,34)35)13-25(18)19-3-9-27(38-16-19)29(41)36-11-10-28(39)40/h2-9,12-14,16,37H,10-11,15H2,1H3,(H,36,41)(H,39,40)
InChIKeyLEBFBONERKNOSJ-UHFFFAOYSA-N
MW602.44 g/mol
LogP7.87
Rot. Bonds9

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

3-[[5-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 71059855) has the molecular formula C30H24Cl2F3N3O3 and a molecular weight of 602.44 g/mol. Its IUPAC name is 3-[[5-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID71059855
Molecular FormulaC30H24Cl2F3N3O3
Molecular Weight602.44 g/mol
Exact Mass601.11
IUPAC Name3-[[5-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCc1cc(Cl)ccc1-c1ccc(NCc2ccc(C(F)(F)F)cc2-c2ccc(C(=O)NCCC(=O)O)nc2)cc1Cl
InChIInChI=1S/C30H24Cl2F3N3O3/c1-17-12-21(31)5-7-23(17)24-8-6-22(14-26(24)32)37-15-18-2-4-20(30(33,34)35)13-25(18)19-3-9-27(38-16-19)29(41)36-11-10-28(39)40/h2-9,12-14,16,37H,10-11,15H2,1H3,(H,36,41)(H,39,40)
InChIKeyLEBFBONERKNOSJ-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-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 71059855) is 3-[[5-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid is Cc1cc(Cl)ccc1-c1ccc(NCc2ccc(C(F)(F)F)cc2-c2ccc(C(=O)NCCC(=O)O)nc2)cc1Cl.
What is the InChIKey of 3-[[5-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is LEBFBONERKNOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2F3N3O3/c1-17-12-21(31)5-7-23(17)24-8-6-22(14-26(24)32)37-15-18-2-4-20(30(33,34)35)13-25(18)19-3-9-27(38-16-19)29(41)36-11-10-28(39)40/h2-9,12-14,16,37H,10-11,15H2,1H3,(H,36,41)(H,39,40).
What are the key properties of 3-[[5-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid?
3-[[5-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(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-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71059855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).