6-[2-[2-butoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid

C21H21F3N2O3 — CID 70971543

IUPAC6-[2-[2-butoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
SMILESCCCCOc1ncc(C(F)(F)F)cc1C1=C(c2cccc(C(=O)O)n2)CCC1
InChIInChI=1S/C21H21F3N2O3/c1-2-3-10-29-19-16(11-13(12-25-19)21(22,23)24)14-6-4-7-15(14)17-8-5-9-18(26-17)20(27)28/h5,8-9,11-12H,2-4,6-7,10H2,1H3,(H,27,28)
InChIKeyCXGNKWKXWGUKIV-UHFFFAOYSA-N
MW406.40 g/mol
LogP5.47
Rot. Bonds7

About 6-[2-[2-butoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid

6-[2-[2-butoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid (PubChem CID 70971543) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is 6-[2-[2-butoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[2-butoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
PubChem CID70971543
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name6-[2-[2-butoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
SMILESCCCCOc1ncc(C(F)(F)F)cc1C1=C(c2cccc(C(=O)O)n2)CCC1
InChIInChI=1S/C21H21F3N2O3/c1-2-3-10-29-19-16(11-13(12-25-19)21(22,23)24)14-6-4-7-15(14)17-8-5-9-18(26-17)20(27)28/h5,8-9,11-12H,2-4,6-7,10H2,1H3,(H,27,28)
InChIKeyCXGNKWKXWGUKIV-UHFFFAOYSA-N
XLogP5.47
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.40
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-butoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[2-[2-butoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid (CID 70971543) is 6-[2-[2-butoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[2-butoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-[2-butoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid is CCCCOc1ncc(C(F)(F)F)cc1C1=C(c2cccc(C(=O)O)n2)CCC1.
What is the InChIKey of 6-[2-[2-butoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid?
The InChIKey is CXGNKWKXWGUKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-2-3-10-29-19-16(11-13(12-25-19)21(22,23)24)14-6-4-7-15(14)17-8-5-9-18(26-17)20(27)28/h5,8-9,11-12H,2-4,6-7,10H2,1H3,(H,27,28).
What are the key properties of 6-[2-[2-butoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid?
6-[2-[2-butoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid has a molecular weight of 406.40 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-butoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 70971543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).