[4-[[3-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-(3-hydroxypiperidin-1-yl)methanone

C24H27F2NO3 — CID 110082371

IUPAC[4-[[3-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-(3-hydroxypiperidin-1-yl)methanone
SMILESO=C(N1CCCC(O)C1)C1(Cc2cccc(-c3ccc(F)c(F)c3)c2)CCOCC1
InChIInChI=1S/C24H27F2NO3/c25-21-7-6-19(14-22(21)26)18-4-1-3-17(13-18)15-24(8-11-30-12-9-24)23(29)27-10-2-5-20(28)16-27/h1,3-4,6-7,13-14,20,28H,2,5,8-12,15-16H2
InChIKeyOTONXFILFICGOP-UHFFFAOYSA-N
MW415.48 g/mol
LogP3.95
Rot. Bonds4

About [4-[[3-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-(3-hydroxypiperidin-1-yl)methanone

[4-[[3-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-(3-hydroxypiperidin-1-yl)methanone (PubChem CID 110082371) has the molecular formula C24H27F2NO3 and a molecular weight of 415.48 g/mol. Its IUPAC name is [4-[[3-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-(3-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[3-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-(3-hydroxypiperidin-1-yl)methanone
PubChem CID110082371
Molecular FormulaC24H27F2NO3
Molecular Weight415.48 g/mol
Exact Mass415.20
IUPAC Name[4-[[3-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-(3-hydroxypiperidin-1-yl)methanone
SMILESO=C(N1CCCC(O)C1)C1(Cc2cccc(-c3ccc(F)c(F)c3)c2)CCOCC1
InChIInChI=1S/C24H27F2NO3/c25-21-7-6-19(14-22(21)26)18-4-1-3-17(13-18)15-24(8-11-30-12-9-24)23(29)27-10-2-5-20(28)16-27/h1,3-4,6-7,13-14,20,28H,2,5,8-12,15-16H2
InChIKeyOTONXFILFICGOP-UHFFFAOYSA-N
XLogP3.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-(2-hydroxyethyl)oxane-4-carboxamide
CID 110082374
[4-[[4-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 110087900
4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[(2S)-2-hydroxypropyl]oxane-4-carboxamide
CID 124938700
4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]oxane-4-carboxamide
CID 129457123
[4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxan-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 110082584
[1-(aminomethyl)cyclopentyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 94008212
4-[[3-(3-methoxyphenyl)phenyl]methyl]-N-[(1-methylpiperidin-3-yl)methyl]oxane-4-carboxamide
CID 132779071
(4-benzyloxan-4-yl)-[(3R)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone
CID 129455687
4-[[4-(3,4-difluorophenyl)phenyl]methyl]-N-(2-hydroxyethyl)oxane-4-carboxamide
CID 110082611
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(3S)-3-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 124986057
[4-(aminomethyl)oxan-4-yl]-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 120930110
[(3R)-3-aminopyrrolidin-1-yl]-[1-[(3-chlorophenyl)methyl]cyclopentyl]methanone
CID 119411301

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-(3-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [4-[[3-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-(3-hydroxypiperidin-1-yl)methanone (CID 110082371) is [4-[[3-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-(3-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [4-[[3-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-(3-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [4-[[3-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-(3-hydroxypiperidin-1-yl)methanone is O=C(N1CCCC(O)C1)C1(Cc2cccc(-c3ccc(F)c(F)c3)c2)CCOCC1.
What is the InChIKey of [4-[[3-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-(3-hydroxypiperidin-1-yl)methanone?
The InChIKey is OTONXFILFICGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NO3/c25-21-7-6-19(14-22(21)26)18-4-1-3-17(13-18)15-24(8-11-30-12-9-24)23(29)27-10-2-5-20(28)16-27/h1,3-4,6-7,13-14,20,28H,2,5,8-12,15-16H2.
What are the key properties of [4-[[3-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-(3-hydroxypiperidin-1-yl)methanone?
[4-[[3-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-(3-hydroxypiperidin-1-yl)methanone has a molecular weight of 415.48 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-(3-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 110082371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).