[4-(3-hydroxyoxetan-3-yl)phenyl]-[6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone

C22H21F3N2O3 — CID 156537893

IUPAC[4-(3-hydroxyoxetan-3-yl)phenyl]-[6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone
SMILESO=C(c1ccc(C2(O)COC2)cc1)N1CC2CC(C1)N2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N2O3/c23-22(24,25)16-5-7-17(8-6-16)27-18-9-19(27)11-26(10-18)20(28)14-1-3-15(4-2-14)21(29)12-30-13-21/h1-8,18-19,29H,9-13H2
InChIKeyMBMANPWTOAECBU-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.03
Rot. Bonds3

About [4-(3-hydroxyoxetan-3-yl)phenyl]-[6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone

[4-(3-hydroxyoxetan-3-yl)phenyl]-[6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone (PubChem CID 156537893) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is [4-(3-hydroxyoxetan-3-yl)phenyl]-[6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone.

Molecular Properties

Compound Name[4-(3-hydroxyoxetan-3-yl)phenyl]-[6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone
PubChem CID156537893
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name[4-(3-hydroxyoxetan-3-yl)phenyl]-[6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone
SMILESO=C(c1ccc(C2(O)COC2)cc1)N1CC2CC(C1)N2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N2O3/c23-22(24,25)16-5-7-17(8-6-16)27-18-9-19(27)11-26(10-18)20(28)14-1-3-15(4-2-14)21(29)12-30-13-21/h1-8,18-19,29H,9-13H2
InChIKeyMBMANPWTOAECBU-UHFFFAOYSA-N
XLogP3.03
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(4-ethylphenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
CID 156560968
[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
CID 164533266
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]methanone
CID 164533483
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 106671798
[4-(3-hydroxyoxetan-3-yl)phenyl]-[3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone
CID 164533378
[3-chloro-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
CID 164533293
[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
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]methanone
CID 164533430
ethyl 1-[4-(3-hydroxyoxetan-3-yl)benzoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 164533340
[4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 156537011
1-[4-[1-[4-(trifluoromethyl)benzoyl]azetidin-3-yl]piperazin-1-yl]ethanone
CID 84582681
[4-(4-hydroxypiperidin-4-yl)phenyl]-[5-[4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;hydrochloride
CID 164533568

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxyoxetan-3-yl)phenyl]-[6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone?
The IUPAC name of [4-(3-hydroxyoxetan-3-yl)phenyl]-[6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone (CID 156537893) is [4-(3-hydroxyoxetan-3-yl)phenyl]-[6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone.
What is the SMILES notation for [4-(3-hydroxyoxetan-3-yl)phenyl]-[6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone?
The canonical SMILES for [4-(3-hydroxyoxetan-3-yl)phenyl]-[6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone is O=C(c1ccc(C2(O)COC2)cc1)N1CC2CC(C1)N2c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(3-hydroxyoxetan-3-yl)phenyl]-[6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone?
The InChIKey is MBMANPWTOAECBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c23-22(24,25)16-5-7-17(8-6-16)27-18-9-19(27)11-26(10-18)20(28)14-1-3-15(4-2-14)21(29)12-30-13-21/h1-8,18-19,29H,9-13H2.
What are the key properties of [4-(3-hydroxyoxetan-3-yl)phenyl]-[6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone?
[4-(3-hydroxyoxetan-3-yl)phenyl]-[6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone has a molecular weight of 418.42 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxyoxetan-3-yl)phenyl]-[6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone is sourced from PubChem (CID 156537893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).