2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid

C25H21ClF3N3O5 — CID 68685116

IUPAC2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)c1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1)C(=O)O
InChIInChI=1S/C25H21ClF3N3O5/c1-14(24(35)36)31-23(34)21-13-18(9-10-30-21)37-17-4-2-3-15(11-17)5-8-22(33)32-16-6-7-20(26)19(12-16)25(27,28)29/h2-4,6-7,9-14H,5,8H2,1H3,(H,31,34)(H,32,33)(H,35,36)
InChIKeyOEXJXBHEPBZULP-UHFFFAOYSA-N
MW535.91 g/mol
LogP5.32
Rot. Bonds9

About 2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid

2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 68685116) has the molecular formula C25H21ClF3N3O5 and a molecular weight of 535.91 g/mol. Its IUPAC name is 2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID68685116
Molecular FormulaC25H21ClF3N3O5
Molecular Weight535.91 g/mol
Exact Mass535.11
IUPAC Name2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)c1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1)C(=O)O
InChIInChI=1S/C25H21ClF3N3O5/c1-14(24(35)36)31-23(34)21-13-18(9-10-30-21)37-17-4-2-3-15(11-17)5-8-22(33)32-16-6-7-20(26)19(12-16)25(27,28)29/h2-4,6-7,9-14H,5,8H2,1H3,(H,31,34)(H,32,33)(H,35,36)
InChIKeyOEXJXBHEPBZULP-UHFFFAOYSA-N
XLogP5.32
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.91
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid (CID 68685116) is 2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid is CC(NC(=O)c1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1)C(=O)O.
What is the InChIKey of 2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is OEXJXBHEPBZULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O5/c1-14(24(35)36)31-23(34)21-13-18(9-10-30-21)37-17-4-2-3-15(11-17)5-8-22(33)32-16-6-7-20(26)19(12-16)25(27,28)29/h2-4,6-7,9-14H,5,8H2,1H3,(H,31,34)(H,32,33)(H,35,36).
What are the key properties of 2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid?
2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 535.91 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68685116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).