[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C31H39F3N4O3 — CID 46880685

IUPAC[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cccc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C31H39F3N4O3/c1-21(15-22-9-10-26-27(16-22)41-20-40-26)17-36-18-23-5-2-3-6-24(23)25(19-36)30(39)38-13-11-37(12-14-38)29-8-4-7-28(35-29)31(32,33)34/h4,7-10,16,21,23-25H,2-3,5-6,11-15,17-20H2,1H3
InChIKeyGGRJANYEADBCKA-UHFFFAOYSA-N
MW572.67 g/mol
LogP5.09
Rot. Bonds6

About [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 46880685) has the molecular formula C31H39F3N4O3 and a molecular weight of 572.67 g/mol. Its IUPAC name is [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID46880685
Molecular FormulaC31H39F3N4O3
Molecular Weight572.67 g/mol
Exact Mass572.30
IUPAC Name[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cccc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C31H39F3N4O3/c1-21(15-22-9-10-26-27(16-22)41-20-40-26)17-36-18-23-5-2-3-6-24(23)25(19-36)30(39)38-13-11-37(12-14-38)29-8-4-7-28(35-29)31(32,33)34/h4,7-10,16,21,23-25H,2-3,5-6,11-15,17-20H2,1H3
InChIKeyGGRJANYEADBCKA-UHFFFAOYSA-N
XLogP5.09
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 46880685) is [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cccc(C(F)(F)F)n3)CC2)C1.
What is the InChIKey of [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is GGRJANYEADBCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N4O3/c1-21(15-22-9-10-26-27(16-22)41-20-40-26)17-36-18-23-5-2-3-6-24(23)25(19-36)30(39)38-13-11-37(12-14-38)29-8-4-7-28(35-29)31(32,33)34/h4,7-10,16,21,23-25H,2-3,5-6,11-15,17-20H2,1H3.
What are the key properties of [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 572.67 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 46880685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).