1-[3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-3-yl]-4-methylcyclohexen-1-yl]-3-[4-[[2-[2-(methylamino)ethyl]-3-propylcyclopropyl]methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol

C39H66F4N2O — CID 123626811

IUPAC1-[3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-3-yl]-4-methylcyclohexen-1-yl]-3-[4-[[2-[2-(methylamino)ethyl]-3-propylcyclopropyl]methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol
SMILESCCCC1C(CCNC)C1CC1CCC(CCC(O)C2=CC(C3C4CCCCCCC4NC3C(C)F)C(C)CC2)CC1C(F)(F)F
InChIInChI=1S/C39H66F4N2O/c1-5-10-29-30(19-20-44-4)33(29)22-27-17-14-26(21-34(27)39(41,42)43)15-18-36(46)28-16-13-24(2)32(23-28)37-31-11-8-6-7-9-12-35(31)45-38(37)25(3)40/h23-27,29-38,44-46H,5-22H2,1-4H3
InChIKeyPVENFRMVWPJALA-UHFFFAOYSA-N
MW654.96 g/mol
LogP9.64
Rot. Bonds13

About 1-[3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-3-yl]-4-methylcyclohexen-1-yl]-3-[4-[[2-[2-(methylamino)ethyl]-3-propylcyclopropyl]methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol

1-[3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-3-yl]-4-methylcyclohexen-1-yl]-3-[4-[[2-[2-(methylamino)ethyl]-3-propylcyclopropyl]methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol (PubChem CID 123626811) has the molecular formula C39H66F4N2O and a molecular weight of 654.96 g/mol. Its IUPAC name is 1-[3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-3-yl]-4-methylcyclohexen-1-yl]-3-[4-[[2-[2-(methylamino)ethyl]-3-propylcyclopropyl]methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol.

Molecular Properties

Compound Name1-[3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-3-yl]-4-methylcyclohexen-1-yl]-3-[4-[[2-[2-(methylamino)ethyl]-3-propylcyclopropyl]methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol
PubChem CID123626811
Molecular FormulaC39H66F4N2O
Molecular Weight654.96 g/mol
Exact Mass654.51
IUPAC Name1-[3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-3-yl]-4-methylcyclohexen-1-yl]-3-[4-[[2-[2-(methylamino)ethyl]-3-propylcyclopropyl]methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol
SMILESCCCC1C(CCNC)C1CC1CCC(CCC(O)C2=CC(C3C4CCCCCCC4NC3C(C)F)C(C)CC2)CC1C(F)(F)F
InChIInChI=1S/C39H66F4N2O/c1-5-10-29-30(19-20-44-4)33(29)22-27-17-14-26(21-34(27)39(41,42)43)15-18-36(46)28-16-13-24(2)32(23-28)37-31-11-8-6-7-9-12-35(31)45-38(37)25(3)40/h23-27,29-38,44-46H,5-22H2,1-4H3
InChIKeyPVENFRMVWPJALA-UHFFFAOYSA-N
XLogP9.64
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.96
LogP ≤ 59.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-3-yl]-4-methylcyclohexen-1-yl]-3-[4-[[2-[2-(methylamino)ethyl]-3-propylcyclopropyl]methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-3-yl]-4-methylcyclohexen-1-yl]-3-[4-[[2-[2-(methylamino)ethyl]-3-propylcyclopropyl]methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol?
The IUPAC name of 1-[3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-3-yl]-4-methylcyclohexen-1-yl]-3-[4-[[2-[2-(methylamino)ethyl]-3-propylcyclopropyl]methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol (CID 123626811) is 1-[3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-3-yl]-4-methylcyclohexen-1-yl]-3-[4-[[2-[2-(methylamino)ethyl]-3-propylcyclopropyl]methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol.
What is the SMILES notation for 1-[3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-3-yl]-4-methylcyclohexen-1-yl]-3-[4-[[2-[2-(methylamino)ethyl]-3-propylcyclopropyl]methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol?
The canonical SMILES for 1-[3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-3-yl]-4-methylcyclohexen-1-yl]-3-[4-[[2-[2-(methylamino)ethyl]-3-propylcyclopropyl]methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol is CCCC1C(CCNC)C1CC1CCC(CCC(O)C2=CC(C3C4CCCCCCC4NC3C(C)F)C(C)CC2)CC1C(F)(F)F.
What is the InChIKey of 1-[3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-3-yl]-4-methylcyclohexen-1-yl]-3-[4-[[2-[2-(methylamino)ethyl]-3-propylcyclopropyl]methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol?
The InChIKey is PVENFRMVWPJALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66F4N2O/c1-5-10-29-30(19-20-44-4)33(29)22-27-17-14-26(21-34(27)39(41,42)43)15-18-36(46)28-16-13-24(2)32(23-28)37-31-11-8-6-7-9-12-35(31)45-38(37)25(3)40/h23-27,29-38,44-46H,5-22H2,1-4H3.
What are the key properties of 1-[3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-3-yl]-4-methylcyclohexen-1-yl]-3-[4-[[2-[2-(methylamino)ethyl]-3-propylcyclopropyl]methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol?
1-[3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-3-yl]-4-methylcyclohexen-1-yl]-3-[4-[[2-[2-(methylamino)ethyl]-3-propylcyclopropyl]methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol has a molecular weight of 654.96 g/mol, XLogP of 9.64, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-3-yl]-4-methylcyclohexen-1-yl]-3-[4-[[2-[2-(methylamino)ethyl]-3-propylcyclopropyl]methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol is sourced from PubChem (CID 123626811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).