3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C20H19F3N6 — CID 136980229

IUPAC3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESFC(F)(F)c1cccc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)c1
InChIInChI=1S/C20H19F3N6/c21-20(22,23)15-3-1-2-13(10-15)11-28-8-5-14(6-9-28)17-18-16-4-7-24-19(16)25-12-29(18)27-26-17/h1-4,7,10,12,14,24H,5-6,8-9,11H2
InChIKeyIABRPRLOJUFYED-UHFFFAOYSA-N
MW400.41 g/mol
LogP4.00
Rot. Bonds3

About 3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 136980229) has the molecular formula C20H19F3N6 and a molecular weight of 400.41 g/mol. Its IUPAC name is 3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID136980229
Molecular FormulaC20H19F3N6
Molecular Weight400.41 g/mol
Exact Mass400.16
IUPAC Name3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESFC(F)(F)c1cccc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)c1
InChIInChI=1S/C20H19F3N6/c21-20(22,23)15-3-1-2-13(10-15)11-28-8-5-14(6-9-28)17-18-16-4-7-24-19(16)25-12-29(18)27-26-17/h1-4,7,10,12,14,24H,5-6,8-9,11H2
InChIKeyIABRPRLOJUFYED-UHFFFAOYSA-N
XLogP4.00
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Related Compounds

3-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136980268
3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 136980226
3-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136980235
3-[1-[(5-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 137047181
[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methanethiol
CID 136980241
3,3-difluoro-2-[[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]methyl]-2-phenylpent-4-enal
CID 162546443
2-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]-1,3,4-thiadiazole
CID 141355609
5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-triazole-4-carbonitrile
CID 122479017
1-N'-methyl-2-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]ethane-1,1-diamine
CID 137069115
4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 80679005
1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18093901
1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-phenylpiperidine-4-carbonitrile
CID 136980335

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 136980229) is 3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is FC(F)(F)c1cccc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)c1.
What is the InChIKey of 3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is IABRPRLOJUFYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6/c21-20(22,23)15-3-1-2-13(10-15)11-28-8-5-14(6-9-28)17-18-16-4-7-24-19(16)25-12-29(18)27-26-17/h1-4,7,10,12,14,24H,5-6,8-9,11H2.
What are the key properties of 3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 400.41 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 136980229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).