2-[(4-chlorobenzoyl)-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid

C22H16ClF3N2O4 — CID 118709702

IUPAC2-[(4-chlorobenzoyl)-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClF3N2O4/c23-17-6-3-15(4-7-17)21(31)28(13-20(29)30)12-14-1-8-18(9-2-14)32-19-10-5-16(11-27-19)22(24,25)26/h1-11H,12-13H2,(H,29,30)
InChIKeyWVVHFASYLHDCPT-UHFFFAOYSA-N
MW464.83 g/mol
LogP5.27
Rot. Bonds7

About 2-[(4-chlorobenzoyl)-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid

2-[(4-chlorobenzoyl)-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid (PubChem CID 118709702) has the molecular formula C22H16ClF3N2O4 and a molecular weight of 464.83 g/mol. Its IUPAC name is 2-[(4-chlorobenzoyl)-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-chlorobenzoyl)-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid
PubChem CID118709702
Molecular FormulaC22H16ClF3N2O4
Molecular Weight464.83 g/mol
Exact Mass464.08
IUPAC Name2-[(4-chlorobenzoyl)-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClF3N2O4/c23-17-6-3-15(4-7-17)21(31)28(13-20(29)30)12-14-1-8-18(9-2-14)32-19-10-5-16(11-27-19)22(24,25)26/h1-11H,12-13H2,(H,29,30)
InChIKeyWVVHFASYLHDCPT-UHFFFAOYSA-N
XLogP5.27
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.83
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-chlorobenzoyl)-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid with MolForge

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Related Compounds

2-[[4-Hydroxy-6-oxo-1-[[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 73050969
(2Z)-3-(4-chlorophenyl)-2-[(4-methoxyphenyl)formamido]-N-[(pyridin-4-yl)methyl]prop-2-enamide
CID 1954752
4-(4-chlorophenoxy)-N-(pyridin-4-ylmethyl)benzamide
CID 118725448
(5-Chloro-2-(2-oxo-2-(4-((5-(trifluoromethyl)pyridin-2-yl)oxy)piperidin-1-yl)ethyl)phenyl)boronic acid
CID 137634449
(4-Chloro-3-hydroxyphenyl)-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidin-1-yl]methanone
CID 168289891
F1260-0576
CID 2892093
2-[[1-[[6-(3-Chloro-4-methylphenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 73051746
2-[[4-Hydroxy-6-oxo-1-[[6-[4-(trifluoromethyl)phenoxy]pyridin-3-yl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 73052864
2-[[1-[[4-[(5-Chloro-2-pyridinyl)oxy]phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 73053308
3-Pyridinecarboxylic acid, 3-(4-((4-chlorophenyl)methoxy)phenyl)propyl ester
CID 3068165
3-Pyridinecarboxylic acid, 6-(4-((4-chlorophenyl)methoxy)phenyl)hexyl ester
CID 3068166
[4-[(E)-[(3E)-3-[(4-chlorophenyl)methylidene]-2-oxocyclohexylidene]methyl]phenyl] pyridine-3-carboxylate
CID 137661090

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorobenzoyl)-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[(4-chlorobenzoyl)-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid (CID 118709702) is 2-[(4-chlorobenzoyl)-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-chlorobenzoyl)-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[(4-chlorobenzoyl)-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid is O=C(O)CN(Cc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorobenzoyl)-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid?
The InChIKey is WVVHFASYLHDCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N2O4/c23-17-6-3-15(4-7-17)21(31)28(13-20(29)30)12-14-1-8-18(9-2-14)32-19-10-5-16(11-27-19)22(24,25)26/h1-11H,12-13H2,(H,29,30).
What are the key properties of 2-[(4-chlorobenzoyl)-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid?
2-[(4-chlorobenzoyl)-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid has a molecular weight of 464.83 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorobenzoyl)-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 118709702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).