8-(2-cyclopropylidene-2-hydroxyethyl)-6-[1-(4-fluorophenyl)piperidin-4-yl]-7-[3-(trifluoromethyl)phenyl]-7,8-dihydronaphthalen-2-ol

C33H31F4NO2 — CID 134527113

IUPAC8-(2-cyclopropylidene-2-hydroxyethyl)-6-[1-(4-fluorophenyl)piperidin-4-yl]-7-[3-(trifluoromethyl)phenyl]-7,8-dihydronaphthalen-2-ol
SMILESOC(CC1c2cc(O)ccc2C=C(C2CCN(c3ccc(F)cc3)CC2)C1c1cccc(C(F)(F)F)c1)=C1CC1
InChIInChI=1S/C33H31F4NO2/c34-25-7-9-26(10-8-25)38-14-12-20(13-15-38)29-17-22-6-11-27(39)18-28(22)30(19-31(40)21-4-5-21)32(29)23-2-1-3-24(16-23)33(35,36)37/h1-3,6-11,16-18,20,30,32,39-40H,4-5,12-15,19H2
InChIKeyOZRZCXBMIZJNPZ-UHFFFAOYSA-N
MW549.61 g/mol
LogP8.73
Rot. Bonds5

About 8-(2-cyclopropylidene-2-hydroxyethyl)-6-[1-(4-fluorophenyl)piperidin-4-yl]-7-[3-(trifluoromethyl)phenyl]-7,8-dihydronaphthalen-2-ol

8-(2-cyclopropylidene-2-hydroxyethyl)-6-[1-(4-fluorophenyl)piperidin-4-yl]-7-[3-(trifluoromethyl)phenyl]-7,8-dihydronaphthalen-2-ol (PubChem CID 134527113) has the molecular formula C33H31F4NO2 and a molecular weight of 549.61 g/mol. Its IUPAC name is 8-(2-cyclopropylidene-2-hydroxyethyl)-6-[1-(4-fluorophenyl)piperidin-4-yl]-7-[3-(trifluoromethyl)phenyl]-7,8-dihydronaphthalen-2-ol.

Molecular Properties

Compound Name8-(2-cyclopropylidene-2-hydroxyethyl)-6-[1-(4-fluorophenyl)piperidin-4-yl]-7-[3-(trifluoromethyl)phenyl]-7,8-dihydronaphthalen-2-ol
PubChem CID134527113
Molecular FormulaC33H31F4NO2
Molecular Weight549.61 g/mol
Exact Mass549.23
IUPAC Name8-(2-cyclopropylidene-2-hydroxyethyl)-6-[1-(4-fluorophenyl)piperidin-4-yl]-7-[3-(trifluoromethyl)phenyl]-7,8-dihydronaphthalen-2-ol
SMILESOC(CC1c2cc(O)ccc2C=C(C2CCN(c3ccc(F)cc3)CC2)C1c1cccc(C(F)(F)F)c1)=C1CC1
InChIInChI=1S/C33H31F4NO2/c34-25-7-9-26(10-8-25)38-14-12-20(13-15-38)29-17-22-6-11-27(39)18-28(22)30(19-31(40)21-4-5-21)32(29)23-2-1-3-24(16-23)33(35,36)37/h1-3,6-11,16-18,20,30,32,39-40H,4-5,12-15,19H2
InChIKeyOZRZCXBMIZJNPZ-UHFFFAOYSA-N
XLogP8.73
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.61
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-cyclopropylidene-2-hydroxyethyl)-6-[1-(4-fluorophenyl)piperidin-4-yl]-7-[3-(trifluoromethyl)phenyl]-7,8-dihydronaphthalen-2-ol?
The IUPAC name of 8-(2-cyclopropylidene-2-hydroxyethyl)-6-[1-(4-fluorophenyl)piperidin-4-yl]-7-[3-(trifluoromethyl)phenyl]-7,8-dihydronaphthalen-2-ol (CID 134527113) is 8-(2-cyclopropylidene-2-hydroxyethyl)-6-[1-(4-fluorophenyl)piperidin-4-yl]-7-[3-(trifluoromethyl)phenyl]-7,8-dihydronaphthalen-2-ol.
What is the SMILES notation for 8-(2-cyclopropylidene-2-hydroxyethyl)-6-[1-(4-fluorophenyl)piperidin-4-yl]-7-[3-(trifluoromethyl)phenyl]-7,8-dihydronaphthalen-2-ol?
The canonical SMILES for 8-(2-cyclopropylidene-2-hydroxyethyl)-6-[1-(4-fluorophenyl)piperidin-4-yl]-7-[3-(trifluoromethyl)phenyl]-7,8-dihydronaphthalen-2-ol is OC(CC1c2cc(O)ccc2C=C(C2CCN(c3ccc(F)cc3)CC2)C1c1cccc(C(F)(F)F)c1)=C1CC1.
What is the InChIKey of 8-(2-cyclopropylidene-2-hydroxyethyl)-6-[1-(4-fluorophenyl)piperidin-4-yl]-7-[3-(trifluoromethyl)phenyl]-7,8-dihydronaphthalen-2-ol?
The InChIKey is OZRZCXBMIZJNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F4NO2/c34-25-7-9-26(10-8-25)38-14-12-20(13-15-38)29-17-22-6-11-27(39)18-28(22)30(19-31(40)21-4-5-21)32(29)23-2-1-3-24(16-23)33(35,36)37/h1-3,6-11,16-18,20,30,32,39-40H,4-5,12-15,19H2.
What are the key properties of 8-(2-cyclopropylidene-2-hydroxyethyl)-6-[1-(4-fluorophenyl)piperidin-4-yl]-7-[3-(trifluoromethyl)phenyl]-7,8-dihydronaphthalen-2-ol?
8-(2-cyclopropylidene-2-hydroxyethyl)-6-[1-(4-fluorophenyl)piperidin-4-yl]-7-[3-(trifluoromethyl)phenyl]-7,8-dihydronaphthalen-2-ol has a molecular weight of 549.61 g/mol, XLogP of 8.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-cyclopropylidene-2-hydroxyethyl)-6-[1-(4-fluorophenyl)piperidin-4-yl]-7-[3-(trifluoromethyl)phenyl]-7,8-dihydronaphthalen-2-ol is sourced from PubChem (CID 134527113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).