1-[3-[(E)-(4,5-dimethyl-2,4-dihydropyrrol-3-ylidene)methyl]-5-(trifluoromethyl)cyclohexyl]-3-imino-3-[4-methyl-3-[6-(oxan-4-ylmethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol

C39H60F3N3O2 — CID 123866374

IUPAC1-[3-[(E)-(4,5-dimethyl-2,4-dihydropyrrol-3-ylidene)methyl]-5-(trifluoromethyl)cyclohexyl]-3-imino-3-[4-methyl-3-[6-(oxan-4-ylmethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol
SMILES[H]/N=C(\CC(O)C1CC(/C=C2/CN=C(C)C2C)CC(C(F)(F)F)C1)C1CCC(C)C(C2NCC3CCC(CC4CCOCC4)CC=C32)C1
InChIInChI=1S/C39H60F3N3O2/c1-23-4-7-29(19-35(23)38-34-9-6-26(5-8-30(34)21-45-38)14-27-10-12-47-13-11-27)36(43)20-37(46)31-15-28(17-33(18-31)39(40,41)42)16-32-22-44-25(3)24(32)2/h9,16,23-24,26-31,33,35,37-38,43,45-46H,4-8,10-15,17-22H2,1-3H3/b32-16-,43-36+
InChIKeyJMASLOBYJJVRHT-BLPPGFRESA-N
MW659.92 g/mol
LogP8.57
Rot. Bonds8

About 1-[3-[(E)-(4,5-dimethyl-2,4-dihydropyrrol-3-ylidene)methyl]-5-(trifluoromethyl)cyclohexyl]-3-imino-3-[4-methyl-3-[6-(oxan-4-ylmethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol

1-[3-[(E)-(4,5-dimethyl-2,4-dihydropyrrol-3-ylidene)methyl]-5-(trifluoromethyl)cyclohexyl]-3-imino-3-[4-methyl-3-[6-(oxan-4-ylmethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol (PubChem CID 123866374) has the molecular formula C39H60F3N3O2 and a molecular weight of 659.92 g/mol. Its IUPAC name is 1-[3-[(E)-(4,5-dimethyl-2,4-dihydropyrrol-3-ylidene)methyl]-5-(trifluoromethyl)cyclohexyl]-3-imino-3-[4-methyl-3-[6-(oxan-4-ylmethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol.

Molecular Properties

Compound Name1-[3-[(E)-(4,5-dimethyl-2,4-dihydropyrrol-3-ylidene)methyl]-5-(trifluoromethyl)cyclohexyl]-3-imino-3-[4-methyl-3-[6-(oxan-4-ylmethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol
PubChem CID123866374
Molecular FormulaC39H60F3N3O2
Molecular Weight659.92 g/mol
Exact Mass659.46
IUPAC Name1-[3-[(E)-(4,5-dimethyl-2,4-dihydropyrrol-3-ylidene)methyl]-5-(trifluoromethyl)cyclohexyl]-3-imino-3-[4-methyl-3-[6-(oxan-4-ylmethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol
SMILES[H]/N=C(\CC(O)C1CC(/C=C2/CN=C(C)C2C)CC(C(F)(F)F)C1)C1CCC(C)C(C2NCC3CCC(CC4CCOCC4)CC=C32)C1
InChIInChI=1S/C39H60F3N3O2/c1-23-4-7-29(19-35(23)38-34-9-6-26(5-8-30(34)21-45-38)14-27-10-12-47-13-11-27)36(43)20-37(46)31-15-28(17-33(18-31)39(40,41)42)16-32-22-44-25(3)24(32)2/h9,16,23-24,26-31,33,35,37-38,43,45-46H,4-8,10-15,17-22H2,1-3H3/b32-16-,43-36+
InChIKeyJMASLOBYJJVRHT-BLPPGFRESA-N
XLogP8.57
TPSA77.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.92
LogP ≤ 58.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-(4,5-dimethyl-2,4-dihydropyrrol-3-ylidene)methyl]-5-(trifluoromethyl)cyclohexyl]-3-imino-3-[4-methyl-3-[6-(oxan-4-ylmethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol?
The IUPAC name of 1-[3-[(E)-(4,5-dimethyl-2,4-dihydropyrrol-3-ylidene)methyl]-5-(trifluoromethyl)cyclohexyl]-3-imino-3-[4-methyl-3-[6-(oxan-4-ylmethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol (CID 123866374) is 1-[3-[(E)-(4,5-dimethyl-2,4-dihydropyrrol-3-ylidene)methyl]-5-(trifluoromethyl)cyclohexyl]-3-imino-3-[4-methyl-3-[6-(oxan-4-ylmethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol.
What is the SMILES notation for 1-[3-[(E)-(4,5-dimethyl-2,4-dihydropyrrol-3-ylidene)methyl]-5-(trifluoromethyl)cyclohexyl]-3-imino-3-[4-methyl-3-[6-(oxan-4-ylmethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol?
The canonical SMILES for 1-[3-[(E)-(4,5-dimethyl-2,4-dihydropyrrol-3-ylidene)methyl]-5-(trifluoromethyl)cyclohexyl]-3-imino-3-[4-methyl-3-[6-(oxan-4-ylmethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol is [H]/N=C(\CC(O)C1CC(/C=C2/CN=C(C)C2C)CC(C(F)(F)F)C1)C1CCC(C)C(C2NCC3CCC(CC4CCOCC4)CC=C32)C1.
What is the InChIKey of 1-[3-[(E)-(4,5-dimethyl-2,4-dihydropyrrol-3-ylidene)methyl]-5-(trifluoromethyl)cyclohexyl]-3-imino-3-[4-methyl-3-[6-(oxan-4-ylmethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol?
The InChIKey is JMASLOBYJJVRHT-BLPPGFRESA-N. The full InChI is InChI=1S/C39H60F3N3O2/c1-23-4-7-29(19-35(23)38-34-9-6-26(5-8-30(34)21-45-38)14-27-10-12-47-13-11-27)36(43)20-37(46)31-15-28(17-33(18-31)39(40,41)42)16-32-22-44-25(3)24(32)2/h9,16,23-24,26-31,33,35,37-38,43,45-46H,4-8,10-15,17-22H2,1-3H3/b32-16-,43-36+.
What are the key properties of 1-[3-[(E)-(4,5-dimethyl-2,4-dihydropyrrol-3-ylidene)methyl]-5-(trifluoromethyl)cyclohexyl]-3-imino-3-[4-methyl-3-[6-(oxan-4-ylmethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol?
1-[3-[(E)-(4,5-dimethyl-2,4-dihydropyrrol-3-ylidene)methyl]-5-(trifluoromethyl)cyclohexyl]-3-imino-3-[4-methyl-3-[6-(oxan-4-ylmethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol has a molecular weight of 659.92 g/mol, XLogP of 8.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-(4,5-dimethyl-2,4-dihydropyrrol-3-ylidene)methyl]-5-(trifluoromethyl)cyclohexyl]-3-imino-3-[4-methyl-3-[6-(oxan-4-ylmethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol is sourced from PubChem (CID 123866374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).