2-[1-[2-oxo-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]ethyl]cyclopentyl]acetic acid

C19H20F3N3O3 — CID 4050115

IUPAC2-[1-[2-oxo-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]ethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)Nc2ccc(-n3ccc(C(F)(F)F)n3)cc2)CCCC1
InChIInChI=1S/C19H20F3N3O3/c20-19(21,22)15-7-10-25(24-15)14-5-3-13(4-6-14)23-16(26)11-18(12-17(27)28)8-1-2-9-18/h3-7,10H,1-2,8-9,11-12H2,(H,23,26)(H,27,28)
InChIKeyVOWNPVUIMVYGQI-UHFFFAOYSA-N
MW395.38 g/mol
LogP4.25
Rot. Bonds6

About 2-[1-[2-oxo-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]ethyl]cyclopentyl]acetic acid

2-[1-[2-oxo-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]ethyl]cyclopentyl]acetic acid (PubChem CID 4050115) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is 2-[1-[2-oxo-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]ethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-oxo-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]ethyl]cyclopentyl]acetic acid
PubChem CID4050115
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Name2-[1-[2-oxo-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]ethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)Nc2ccc(-n3ccc(C(F)(F)F)n3)cc2)CCCC1
InChIInChI=1S/C19H20F3N3O3/c20-19(21,22)15-7-10-25(24-15)14-5-3-13(4-6-14)23-16(26)11-18(12-17(27)28)8-1-2-9-18/h3-7,10H,1-2,8-9,11-12H2,(H,23,26)(H,27,28)
InChIKeyVOWNPVUIMVYGQI-UHFFFAOYSA-N
XLogP4.25
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.25
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-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]ethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-oxo-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]ethyl]cyclopentyl]acetic acid (CID 4050115) is 2-[1-[2-oxo-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]ethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-oxo-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]ethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-oxo-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]ethyl]cyclopentyl]acetic acid is O=C(O)CC1(CC(=O)Nc2ccc(-n3ccc(C(F)(F)F)n3)cc2)CCCC1.
What is the InChIKey of 2-[1-[2-oxo-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]ethyl]cyclopentyl]acetic acid?
The InChIKey is VOWNPVUIMVYGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c20-19(21,22)15-7-10-25(24-15)14-5-3-13(4-6-14)23-16(26)11-18(12-17(27)28)8-1-2-9-18/h3-7,10H,1-2,8-9,11-12H2,(H,23,26)(H,27,28).
What are the key properties of 2-[1-[2-oxo-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]ethyl]cyclopentyl]acetic acid?
2-[1-[2-oxo-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]ethyl]cyclopentyl]acetic acid has a molecular weight of 395.38 g/mol, XLogP of 4.25, 6 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-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]ethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 4050115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).