2-[1-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]cyclopentyl]acetic acid

C21H21F3N2O4 — CID 2814194

IUPAC2-[1-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)Nc2ccc(Oc3cccc(C(F)(F)F)c3)nc2)CCCC1
InChIInChI=1S/C21H21F3N2O4/c22-21(23,24)14-4-3-5-16(10-14)30-18-7-6-15(13-25-18)26-17(27)11-20(12-19(28)29)8-1-2-9-20/h3-7,10,13H,1-2,8-9,11-12H2,(H,26,27)(H,28,29)
InChIKeyWADAQSYYVREPRT-UHFFFAOYSA-N
MW422.40 g/mol
LogP5.26
Rot. Bonds7

About 2-[1-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]cyclopentyl]acetic acid

2-[1-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]cyclopentyl]acetic acid (PubChem CID 2814194) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is 2-[1-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]cyclopentyl]acetic acid
PubChem CID2814194
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Name2-[1-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)Nc2ccc(Oc3cccc(C(F)(F)F)c3)nc2)CCCC1
InChIInChI=1S/C21H21F3N2O4/c22-21(23,24)14-4-3-5-16(10-14)30-18-7-6-15(13-25-18)26-17(27)11-20(12-19(28)29)8-1-2-9-20/h3-7,10,13H,1-2,8-9,11-12H2,(H,26,27)(H,28,29)
InChIKeyWADAQSYYVREPRT-UHFFFAOYSA-N
XLogP5.26
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.40
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]cyclopentyl]acetic acid (CID 2814194) is 2-[1-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]cyclopentyl]acetic acid is O=C(O)CC1(CC(=O)Nc2ccc(Oc3cccc(C(F)(F)F)c3)nc2)CCCC1.
What is the InChIKey of 2-[1-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]cyclopentyl]acetic acid?
The InChIKey is WADAQSYYVREPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c22-21(23,24)14-4-3-5-16(10-14)30-18-7-6-15(13-25-18)26-17(27)11-20(12-19(28)29)8-1-2-9-20/h3-7,10,13H,1-2,8-9,11-12H2,(H,26,27)(H,28,29).
What are the key properties of 2-[1-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]cyclopentyl]acetic acid?
2-[1-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]cyclopentyl]acetic acid has a molecular weight of 422.40 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 2814194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).