6-[2-(3-hydroxypropoxy)-6-methoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one

C23H26F3NO5 — CID 69080237

IUPAC6-[2-(3-hydroxypropoxy)-6-methoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one
SMILESCOc1cccc(OCCCO)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H26F3NO5/c1-30-19-6-3-7-20(31-14-4-13-28)22(19)18-5-2-8-21(29)27(18)15-16-9-11-17(12-10-16)32-23(24,25)26/h3,6-7,9-12,18,28H,2,4-5,8,13-15H2,1H3
InChIKeyZSCTYCBCYVLJKU-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.61
Rot. Bonds9

About 6-[2-(3-hydroxypropoxy)-6-methoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one

6-[2-(3-hydroxypropoxy)-6-methoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one (PubChem CID 69080237) has the molecular formula C23H26F3NO5 and a molecular weight of 453.46 g/mol. Its IUPAC name is 6-[2-(3-hydroxypropoxy)-6-methoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name6-[2-(3-hydroxypropoxy)-6-methoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one
PubChem CID69080237
Molecular FormulaC23H26F3NO5
Molecular Weight453.46 g/mol
Exact Mass453.18
IUPAC Name6-[2-(3-hydroxypropoxy)-6-methoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one
SMILESCOc1cccc(OCCCO)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H26F3NO5/c1-30-19-6-3-7-20(31-14-4-13-28)22(19)18-5-2-8-21(29)27(18)15-16-9-11-17(12-10-16)32-23(24,25)26/h3,6-7,9-12,18,28H,2,4-5,8,13-15H2,1H3
InChIKeyZSCTYCBCYVLJKU-UHFFFAOYSA-N
XLogP4.61
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-hydroxypropoxy)-6-methoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one?
The IUPAC name of 6-[2-(3-hydroxypropoxy)-6-methoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one (CID 69080237) is 6-[2-(3-hydroxypropoxy)-6-methoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one.
What is the SMILES notation for 6-[2-(3-hydroxypropoxy)-6-methoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one?
The canonical SMILES for 6-[2-(3-hydroxypropoxy)-6-methoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one is COc1cccc(OCCCO)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 6-[2-(3-hydroxypropoxy)-6-methoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one?
The InChIKey is ZSCTYCBCYVLJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO5/c1-30-19-6-3-7-20(31-14-4-13-28)22(19)18-5-2-8-21(29)27(18)15-16-9-11-17(12-10-16)32-23(24,25)26/h3,6-7,9-12,18,28H,2,4-5,8,13-15H2,1H3.
What are the key properties of 6-[2-(3-hydroxypropoxy)-6-methoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one?
6-[2-(3-hydroxypropoxy)-6-methoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one has a molecular weight of 453.46 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-hydroxypropoxy)-6-methoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one is sourced from PubChem (CID 69080237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).