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

C24H19ClF3N3O5 — CID 58674337

IUPAC2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C24H19ClF3N3O5/c25-19-6-5-15(11-18(19)24(26,27)28)31-21(32)7-4-14-2-1-3-16(10-14)36-17-8-9-29-20(12-17)23(35)30-13-22(33)34/h1-3,5-6,8-12H,4,7,13H2,(H,30,35)(H,31,32)(H,33,34)
InChIKeyNPXVBJITOZUVCN-UHFFFAOYSA-N
MW521.88 g/mol
LogP4.93
Rot. Bonds9

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

2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]acetic acid (PubChem CID 58674337) has the molecular formula C24H19ClF3N3O5 and a molecular weight of 521.88 g/mol. Its IUPAC name is 2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]acetic acid
PubChem CID58674337
Molecular FormulaC24H19ClF3N3O5
Molecular Weight521.88 g/mol
Exact Mass521.10
IUPAC Name2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C24H19ClF3N3O5/c25-19-6-5-15(11-18(19)24(26,27)28)31-21(32)7-4-14-2-1-3-16(10-14)36-17-8-9-29-20(12-17)23(35)30-13-22(33)34/h1-3,5-6,8-12H,4,7,13H2,(H,30,35)(H,31,32)(H,33,34)
InChIKeyNPXVBJITOZUVCN-UHFFFAOYSA-N
XLogP4.93
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.88
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]acetic acid?
The IUPAC name of 2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]acetic acid (CID 58674337) is 2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1.
What is the InChIKey of 2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]acetic acid?
The InChIKey is NPXVBJITOZUVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O5/c25-19-6-5-15(11-18(19)24(26,27)28)31-21(32)7-4-14-2-1-3-16(10-14)36-17-8-9-29-20(12-17)23(35)30-13-22(33)34/h1-3,5-6,8-12H,4,7,13H2,(H,30,35)(H,31,32)(H,33,34).
What are the key properties of 2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]acetic acid?
2-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]acetic acid has a molecular weight of 521.88 g/mol, XLogP of 4.93, 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]acetic acid is sourced from PubChem (CID 58674337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).