2-(6-amino-3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),5-dien-2-yl)-5-(trifluoromethyl)phenol;piperidine

C24H34F3N3O — CID 167492718

IUPAC2-(6-amino-3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),5-dien-2-yl)-5-(trifluoromethyl)phenol;piperidine
SMILESC1CCNCC1.CN1CC=C(N)C2=C(CCCCC2)C1c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C19H23F3N2O.C5H11N/c1-24-10-9-16(23)13-5-3-2-4-6-14(13)18(24)15-8-7-12(11-17(15)25)19(20,21)22;1-2-4-6-5-3-1/h7-9,11,18,25H,2-6,10,23H2,1H3;6H,1-5H2
InChIKeyRCRURTUUFCPAAY-UHFFFAOYSA-N
MW437.55 g/mol
LogP5.26
Rot. Bonds1

About 2-(6-amino-3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),5-dien-2-yl)-5-(trifluoromethyl)phenol;piperidine

2-(6-amino-3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),5-dien-2-yl)-5-(trifluoromethyl)phenol;piperidine (PubChem CID 167492718) has the molecular formula C24H34F3N3O and a molecular weight of 437.55 g/mol. Its IUPAC name is 2-(6-amino-3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),5-dien-2-yl)-5-(trifluoromethyl)phenol;piperidine.

Molecular Properties

Compound Name2-(6-amino-3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),5-dien-2-yl)-5-(trifluoromethyl)phenol;piperidine
PubChem CID167492718
Molecular FormulaC24H34F3N3O
Molecular Weight437.55 g/mol
Exact Mass437.27
IUPAC Name2-(6-amino-3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),5-dien-2-yl)-5-(trifluoromethyl)phenol;piperidine
SMILESC1CCNCC1.CN1CC=C(N)C2=C(CCCCC2)C1c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C19H23F3N2O.C5H11N/c1-24-10-9-16(23)13-5-3-2-4-6-14(13)18(24)15-8-7-12(11-17(15)25)19(20,21)22;1-2-4-6-5-3-1/h7-9,11,18,25H,2-6,10,23H2,1H3;6H,1-5H2
InChIKeyRCRURTUUFCPAAY-UHFFFAOYSA-N
XLogP5.26
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),5-dien-2-yl)-5-(trifluoromethyl)phenol;piperidine?
The IUPAC name of 2-(6-amino-3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),5-dien-2-yl)-5-(trifluoromethyl)phenol;piperidine (CID 167492718) is 2-(6-amino-3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),5-dien-2-yl)-5-(trifluoromethyl)phenol;piperidine.
What is the SMILES notation for 2-(6-amino-3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),5-dien-2-yl)-5-(trifluoromethyl)phenol;piperidine?
The canonical SMILES for 2-(6-amino-3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),5-dien-2-yl)-5-(trifluoromethyl)phenol;piperidine is C1CCNCC1.CN1CC=C(N)C2=C(CCCCC2)C1c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 2-(6-amino-3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),5-dien-2-yl)-5-(trifluoromethyl)phenol;piperidine?
The InChIKey is RCRURTUUFCPAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O.C5H11N/c1-24-10-9-16(23)13-5-3-2-4-6-14(13)18(24)15-8-7-12(11-17(15)25)19(20,21)22;1-2-4-6-5-3-1/h7-9,11,18,25H,2-6,10,23H2,1H3;6H,1-5H2.
What are the key properties of 2-(6-amino-3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),5-dien-2-yl)-5-(trifluoromethyl)phenol;piperidine?
2-(6-amino-3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),5-dien-2-yl)-5-(trifluoromethyl)phenol;piperidine has a molecular weight of 437.55 g/mol, XLogP of 5.26, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),5-dien-2-yl)-5-(trifluoromethyl)phenol;piperidine is sourced from PubChem (CID 167492718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).