2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C22H17ClF3N3O4 — CID 42599063

IUPAC2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC(C)N(C(=O)c1ccc(Cl)cn1)c1ccc(Oc2ncccc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C22H17ClF3N3O4/c1-12(2)29(20(30)17-7-5-13(23)11-28-17)18-8-6-14(10-15(18)21(31)32)33-19-16(22(24,25)26)4-3-9-27-19/h3-12H,1-2H3,(H,31,32)
InChIKeyNVKOADLKFAQRCW-UHFFFAOYSA-N
MW479.84 g/mol
LogP5.69
Rot. Bonds6

About 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 42599063) has the molecular formula C22H17ClF3N3O4 and a molecular weight of 479.84 g/mol. Its IUPAC name is 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID42599063
Molecular FormulaC22H17ClF3N3O4
Molecular Weight479.84 g/mol
Exact Mass479.09
IUPAC Name2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC(C)N(C(=O)c1ccc(Cl)cn1)c1ccc(Oc2ncccc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C22H17ClF3N3O4/c1-12(2)29(20(30)17-7-5-13(23)11-28-17)18-8-6-14(10-15(18)21(31)32)33-19-16(22(24,25)26)4-3-9-27-19/h3-12H,1-2H3,(H,31,32)
InChIKeyNVKOADLKFAQRCW-UHFFFAOYSA-N
XLogP5.69
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.84
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 42599063) is 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC(C)N(C(=O)c1ccc(Cl)cn1)c1ccc(Oc2ncccc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is NVKOADLKFAQRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O4/c1-12(2)29(20(30)17-7-5-13(23)11-28-17)18-8-6-14(10-15(18)21(31)32)33-19-16(22(24,25)26)4-3-9-27-19/h3-12H,1-2H3,(H,31,32).
What are the key properties of 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 479.84 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 42599063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).