(4,4-dimethoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone

C15H18F3NO3 — CID 84582397

IUPAC(4,4-dimethoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
SMILESCOC1(OC)CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H18F3NO3/c1-21-14(22-2)7-9-19(10-8-14)13(20)11-3-5-12(6-4-11)15(16,17)18/h3-6H,7-10H2,1-2H3
InChIKeyVPMNIMQLIHEXED-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.93
Rot. Bonds3

About (4,4-dimethoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone

(4,4-dimethoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 84582397) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is (4,4-dimethoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(4,4-dimethoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
PubChem CID84582397
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Name(4,4-dimethoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
SMILESCOC1(OC)CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H18F3NO3/c1-21-14(22-2)7-9-19(10-8-14)13(20)11-3-5-12(6-4-11)15(16,17)18/h3-6H,7-10H2,1-2H3
InChIKeyVPMNIMQLIHEXED-UHFFFAOYSA-N
XLogP2.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 131702366
(3-hydroxy-3-methylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 103727414
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752
thiomorpholin-4-yl-[4-(trifluoromethyl)phenyl]methanone
CID 146080386
[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108534348
(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 2422199
(3,5-dihydroxyphenyl)-(4,4-dimethoxypiperidin-1-yl)methanone
CID 84582248
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 139087671
[2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-pyridin-4-ylmethanone
CID 24733320
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63248675
[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 91916421
2-methyl-1-[8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one
CID 3640964

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (4,4-dimethoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone (CID 84582397) is (4,4-dimethoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (4,4-dimethoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (4,4-dimethoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone is COC1(OC)CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (4,4-dimethoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is VPMNIMQLIHEXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-21-14(22-2)7-9-19(10-8-14)13(20)11-3-5-12(6-4-11)15(16,17)18/h3-6H,7-10H2,1-2H3.
What are the key properties of (4,4-dimethoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone?
(4,4-dimethoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 317.31 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 84582397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).