6-[cyclohexa-1,3-dien-1-yl-[(1S)-cyclohex-3-en-1-yl]methyl]-3-(trifluoromethyl)-1,5,7,7a-tetrahydropyrrolo[3,4-b]pyridine

C21H25F3N2 — CID 70262330

IUPAC6-[cyclohexa-1,3-dien-1-yl-[(1S)-cyclohex-3-en-1-yl]methyl]-3-(trifluoromethyl)-1,5,7,7a-tetrahydropyrrolo[3,4-b]pyridine
SMILESFC(F)(F)C1=CNC2CN(C(C3=CC=CCC3)[C@@H]3CC=CCC3)CC2=C1
InChIInChI=1S/C21H25F3N2/c22-21(23,24)18-11-17-13-26(14-19(17)25-12-18)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-3,5,7,11-12,16,19-20,25H,4,6,8-10,13-14H2/t16-,19?,20?/m1/s1
InChIKeyFQDROETXIBISPZ-PBPGXSGUSA-N
MW362.44 g/mol
LogP4.65
Rot. Bonds3

About 6-[cyclohexa-1,3-dien-1-yl-[(1S)-cyclohex-3-en-1-yl]methyl]-3-(trifluoromethyl)-1,5,7,7a-tetrahydropyrrolo[3,4-b]pyridine

6-[cyclohexa-1,3-dien-1-yl-[(1S)-cyclohex-3-en-1-yl]methyl]-3-(trifluoromethyl)-1,5,7,7a-tetrahydropyrrolo[3,4-b]pyridine (PubChem CID 70262330) has the molecular formula C21H25F3N2 and a molecular weight of 362.44 g/mol. Its IUPAC name is 6-[cyclohexa-1,3-dien-1-yl-[(1S)-cyclohex-3-en-1-yl]methyl]-3-(trifluoromethyl)-1,5,7,7a-tetrahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name6-[cyclohexa-1,3-dien-1-yl-[(1S)-cyclohex-3-en-1-yl]methyl]-3-(trifluoromethyl)-1,5,7,7a-tetrahydropyrrolo[3,4-b]pyridine
PubChem CID70262330
Molecular FormulaC21H25F3N2
Molecular Weight362.44 g/mol
Exact Mass362.20
IUPAC Name6-[cyclohexa-1,3-dien-1-yl-[(1S)-cyclohex-3-en-1-yl]methyl]-3-(trifluoromethyl)-1,5,7,7a-tetrahydropyrrolo[3,4-b]pyridine
SMILESFC(F)(F)C1=CNC2CN(C(C3=CC=CCC3)[C@@H]3CC=CCC3)CC2=C1
InChIInChI=1S/C21H25F3N2/c22-21(23,24)18-11-17-13-26(14-19(17)25-12-18)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-3,5,7,11-12,16,19-20,25H,4,6,8-10,13-14H2/t16-,19?,20?/m1/s1
InChIKeyFQDROETXIBISPZ-PBPGXSGUSA-N
XLogP4.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[cyclohexa-1,3-dien-1-yl-[(1S)-cyclohex-3-en-1-yl]methyl]-3-(trifluoromethyl)-1,5,7,7a-tetrahydropyrrolo[3,4-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[cyclohexa-1,3-dien-1-yl-[(1S)-cyclohex-3-en-1-yl]methyl]-3-(trifluoromethyl)-1,5,7,7a-tetrahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 6-[cyclohexa-1,3-dien-1-yl-[(1S)-cyclohex-3-en-1-yl]methyl]-3-(trifluoromethyl)-1,5,7,7a-tetrahydropyrrolo[3,4-b]pyridine (CID 70262330) is 6-[cyclohexa-1,3-dien-1-yl-[(1S)-cyclohex-3-en-1-yl]methyl]-3-(trifluoromethyl)-1,5,7,7a-tetrahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 6-[cyclohexa-1,3-dien-1-yl-[(1S)-cyclohex-3-en-1-yl]methyl]-3-(trifluoromethyl)-1,5,7,7a-tetrahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 6-[cyclohexa-1,3-dien-1-yl-[(1S)-cyclohex-3-en-1-yl]methyl]-3-(trifluoromethyl)-1,5,7,7a-tetrahydropyrrolo[3,4-b]pyridine is FC(F)(F)C1=CNC2CN(C(C3=CC=CCC3)[C@@H]3CC=CCC3)CC2=C1.
What is the InChIKey of 6-[cyclohexa-1,3-dien-1-yl-[(1S)-cyclohex-3-en-1-yl]methyl]-3-(trifluoromethyl)-1,5,7,7a-tetrahydropyrrolo[3,4-b]pyridine?
The InChIKey is FQDROETXIBISPZ-PBPGXSGUSA-N. The full InChI is InChI=1S/C21H25F3N2/c22-21(23,24)18-11-17-13-26(14-19(17)25-12-18)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-3,5,7,11-12,16,19-20,25H,4,6,8-10,13-14H2/t16-,19?,20?/m1/s1.
What are the key properties of 6-[cyclohexa-1,3-dien-1-yl-[(1S)-cyclohex-3-en-1-yl]methyl]-3-(trifluoromethyl)-1,5,7,7a-tetrahydropyrrolo[3,4-b]pyridine?
6-[cyclohexa-1,3-dien-1-yl-[(1S)-cyclohex-3-en-1-yl]methyl]-3-(trifluoromethyl)-1,5,7,7a-tetrahydropyrrolo[3,4-b]pyridine has a molecular weight of 362.44 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[cyclohexa-1,3-dien-1-yl-[(1S)-cyclohex-3-en-1-yl]methyl]-3-(trifluoromethyl)-1,5,7,7a-tetrahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 70262330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).