[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone

C23H22F5NO3 — CID 164533266

IUPAC[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
SMILESO=C(c1ccc(C2(O)COC2)cc1)N1CCC(C(F)(F)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H22F5NO3/c24-22(25,17-5-7-19(8-6-17)23(26,27)28)18-9-11-29(12-10-18)20(30)15-1-3-16(4-2-15)21(31)13-32-14-21/h1-8,18,31H,9-14H2
InChIKeyQPPQLPNGJTYYEP-UHFFFAOYSA-N
MW455.42 g/mol
LogP4.57
Rot. Bonds4

About [4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone

[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone (PubChem CID 164533266) has the molecular formula C23H22F5NO3 and a molecular weight of 455.42 g/mol. Its IUPAC name is [4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
PubChem CID164533266
Molecular FormulaC23H22F5NO3
Molecular Weight455.42 g/mol
Exact Mass455.15
IUPAC Name[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
SMILESO=C(c1ccc(C2(O)COC2)cc1)N1CCC(C(F)(F)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H22F5NO3/c24-22(25,17-5-7-19(8-6-17)23(26,27)28)18-9-11-29(12-10-18)20(30)15-1-3-16(4-2-15)21(31)13-32-14-21/h1-8,18,31H,9-14H2
InChIKeyQPPQLPNGJTYYEP-UHFFFAOYSA-N
XLogP4.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]methanone
CID 164533483
[3-chloro-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
CID 164533293
[4-(3-hydroxyoxetan-3-yl)phenyl]-[6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone
CID 156537893
[4-(3-hydroxyoxetan-3-yl)phenyl]-[3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone
CID 164533378
[4-(3-methoxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 156536891
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]methanone
CID 164533430
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[6-(trifluoromethyl)-1-benzofuran-2-yl]oxy]piperidin-1-yl]methanone
CID 164533331
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 139087671
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethylsulfanyl)phenyl]piperidin-1-yl]methanone
CID 156537012
[4-(3-hydroxyoxetan-3-yl)phenyl]-[5-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
CID 164533393
ethyl 1-[4-(3-hydroxyoxetan-3-yl)benzoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 164533340
[4-(4-hydroxypiperidin-4-yl)phenyl]-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]methanone
CID 164533541

Frequently Asked Questions

What is the IUPAC name of [4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone?
The IUPAC name of [4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone (CID 164533266) is [4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone.
What is the SMILES notation for [4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone?
The canonical SMILES for [4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone is O=C(c1ccc(C2(O)COC2)cc1)N1CCC(C(F)(F)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone?
The InChIKey is QPPQLPNGJTYYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F5NO3/c24-22(25,17-5-7-19(8-6-17)23(26,27)28)18-9-11-29(12-10-18)20(30)15-1-3-16(4-2-15)21(31)13-32-14-21/h1-8,18,31H,9-14H2.
What are the key properties of [4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone?
[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone has a molecular weight of 455.42 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone is sourced from PubChem (CID 164533266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).