3-hydroxy-2-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexan-1-one

C17H20F3NO5 — CID 90697258

IUPAC3-hydroxy-2-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexan-1-one
SMILESCOCCOCc1nc(C(F)(F)F)ccc1C(=O)C1C(=O)CCCC1O
InChIInChI=1S/C17H20F3NO5/c1-25-7-8-26-9-11-10(5-6-14(21-11)17(18,19)20)16(24)15-12(22)3-2-4-13(15)23/h5-6,12,15,22H,2-4,7-9H2,1H3
InChIKeySHDQVLRAJUDMOQ-UHFFFAOYSA-N
MW375.34 g/mol
LogP2.18
Rot. Bonds7

About 3-hydroxy-2-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexan-1-one

3-hydroxy-2-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexan-1-one (PubChem CID 90697258) has the molecular formula C17H20F3NO5 and a molecular weight of 375.34 g/mol. Its IUPAC name is 3-hydroxy-2-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexan-1-one
PubChem CID90697258
Molecular FormulaC17H20F3NO5
Molecular Weight375.34 g/mol
Exact Mass375.13
IUPAC Name3-hydroxy-2-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexan-1-one
SMILESCOCCOCc1nc(C(F)(F)F)ccc1C(=O)C1C(=O)CCCC1O
InChIInChI=1S/C17H20F3NO5/c1-25-7-8-26-9-11-10(5-6-14(21-11)17(18,19)20)16(24)15-12(22)3-2-4-13(15)23/h5-6,12,15,22H,2-4,7-9H2,1H3
InChIKeySHDQVLRAJUDMOQ-UHFFFAOYSA-N
XLogP2.18
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexan-1-one?
The IUPAC name of 3-hydroxy-2-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexan-1-one (CID 90697258) is 3-hydroxy-2-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexan-1-one.
What is the SMILES notation for 3-hydroxy-2-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexan-1-one?
The canonical SMILES for 3-hydroxy-2-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexan-1-one is COCCOCc1nc(C(F)(F)F)ccc1C(=O)C1C(=O)CCCC1O.
What is the InChIKey of 3-hydroxy-2-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexan-1-one?
The InChIKey is SHDQVLRAJUDMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO5/c1-25-7-8-26-9-11-10(5-6-14(21-11)17(18,19)20)16(24)15-12(22)3-2-4-13(15)23/h5-6,12,15,22H,2-4,7-9H2,1H3.
What are the key properties of 3-hydroxy-2-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexan-1-one?
3-hydroxy-2-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexan-1-one has a molecular weight of 375.34 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexan-1-one is sourced from PubChem (CID 90697258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).