3-[4-[5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboximidoyl]phenyl]oxetan-3-ol

C24H25F3N2O2 — CID 156560938

IUPAC3-[4-[5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboximidoyl]phenyl]oxetan-3-ol
SMILES[H]/N=C(/c1ccc(C2(O)COC2)cc1)N1CC2CC(c3ccc(C(F)(F)F)cc3)CC2C1
InChIInChI=1S/C24H25F3N2O2/c25-24(26,27)21-7-1-15(2-8-21)17-9-18-11-29(12-19(18)10-17)22(28)16-3-5-20(6-4-16)23(30)13-31-14-23/h1-8,17-19,28,30H,9-14H2/b28-22-
InChIKeyQAVNLPTXLPWRMH-SLMZUGIISA-N
MW430.47 g/mol
LogP4.37
Rot. Bonds3

About 3-[4-[5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboximidoyl]phenyl]oxetan-3-ol

3-[4-[5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboximidoyl]phenyl]oxetan-3-ol (PubChem CID 156560938) has the molecular formula C24H25F3N2O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 3-[4-[5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboximidoyl]phenyl]oxetan-3-ol.

Molecular Properties

Compound Name3-[4-[5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboximidoyl]phenyl]oxetan-3-ol
PubChem CID156560938
Molecular FormulaC24H25F3N2O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name3-[4-[5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboximidoyl]phenyl]oxetan-3-ol
SMILES[H]/N=C(/c1ccc(C2(O)COC2)cc1)N1CC2CC(c3ccc(C(F)(F)F)cc3)CC2C1
InChIInChI=1S/C24H25F3N2O2/c25-24(26,27)21-7-1-15(2-8-21)17-9-18-11-29(12-19(18)10-17)22(28)16-3-5-20(6-4-16)23(30)13-31-14-23/h1-8,17-19,28,30H,9-14H2/b28-22-
InChIKeyQAVNLPTXLPWRMH-SLMZUGIISA-N
XLogP4.37
TPSA56.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[4-(3-hydroxyoxetan-3-yl)phenyl]-[6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone
CID 156537893
5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde
CID 175777425
[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
CID 164533266
[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-[4-(trifluoromethylsulfanyl)phenyl]piperidin-1-yl]methanone
CID 156537012
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]methanone
CID 164533483
3-[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylphenyl]oxetan-3-ol
CID 167117230
[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-methoxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 156536891
5-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 156800900
1-[1-[4-[3-(2-ethylsulfanylethoxy)oxetan-3-yl]phenyl]ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine
CID 156800894

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboximidoyl]phenyl]oxetan-3-ol?
The IUPAC name of 3-[4-[5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboximidoyl]phenyl]oxetan-3-ol (CID 156560938) is 3-[4-[5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboximidoyl]phenyl]oxetan-3-ol.
What is the SMILES notation for 3-[4-[5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboximidoyl]phenyl]oxetan-3-ol?
The canonical SMILES for 3-[4-[5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboximidoyl]phenyl]oxetan-3-ol is [H]/N=C(/c1ccc(C2(O)COC2)cc1)N1CC2CC(c3ccc(C(F)(F)F)cc3)CC2C1.
What is the InChIKey of 3-[4-[5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboximidoyl]phenyl]oxetan-3-ol?
The InChIKey is QAVNLPTXLPWRMH-SLMZUGIISA-N. The full InChI is InChI=1S/C24H25F3N2O2/c25-24(26,27)21-7-1-15(2-8-21)17-9-18-11-29(12-19(18)10-17)22(28)16-3-5-20(6-4-16)23(30)13-31-14-23/h1-8,17-19,28,30H,9-14H2/b28-22-.
What are the key properties of 3-[4-[5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboximidoyl]phenyl]oxetan-3-ol?
3-[4-[5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboximidoyl]phenyl]oxetan-3-ol has a molecular weight of 430.47 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboximidoyl]phenyl]oxetan-3-ol is sourced from PubChem (CID 156560938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).