4-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]butan-2-one

C18H23F3N2O3 — CID 175416978

IUPAC4-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]butan-2-one
SMILESCC(=O)CC(O)N1CCCC2C1CCN2c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H23F3N2O3/c1-12(24)11-17(25)23-9-2-3-15-16(23)8-10-22(15)13-4-6-14(7-5-13)26-18(19,20)21/h4-7,15-17,25H,2-3,8-11H2,1H3
InChIKeyNDBSNWMYZMVJIJ-UHFFFAOYSA-N
MW372.39 g/mol
LogP2.93
Rot. Bonds5

About 4-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]butan-2-one

4-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]butan-2-one (PubChem CID 175416978) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is 4-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]butan-2-one.

Molecular Properties

Compound Name4-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]butan-2-one
PubChem CID175416978
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Name4-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]butan-2-one
SMILESCC(=O)CC(O)N1CCCC2C1CCN2c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H23F3N2O3/c1-12(24)11-17(25)23-9-2-3-15-16(23)8-10-22(15)13-4-6-14(7-5-13)26-18(19,20)21/h4-7,15-17,25H,2-3,8-11H2,1H3
InChIKeyNDBSNWMYZMVJIJ-UHFFFAOYSA-N
XLogP2.93
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]butan-2-one?
The IUPAC name of 4-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]butan-2-one (CID 175416978) is 4-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]butan-2-one.
What is the SMILES notation for 4-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]butan-2-one?
The canonical SMILES for 4-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]butan-2-one is CC(=O)CC(O)N1CCCC2C1CCN2c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]butan-2-one?
The InChIKey is NDBSNWMYZMVJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-12(24)11-17(25)23-9-2-3-15-16(23)8-10-22(15)13-4-6-14(7-5-13)26-18(19,20)21/h4-7,15-17,25H,2-3,8-11H2,1H3.
What are the key properties of 4-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]butan-2-one?
4-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]butan-2-one has a molecular weight of 372.39 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]butan-2-one is sourced from PubChem (CID 175416978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).