[4-methyl-3-[6-(3-methylidenecyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]-[[3-(3-methyl-4-methylidenecyclopent-2-en-1-yl)-5-(trifluoromethyl)cyclohexyl]amino]methanol

C38H59F3N2O — CID 123519488

IUPAC[4-methyl-3-[6-(3-methylidenecyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]-[[3-(3-methyl-4-methylidenecyclopent-2-en-1-yl)-5-(trifluoromethyl)cyclohexyl]amino]methanol
SMILESC=C1CCCC(C2CCC3CNC(C4CC(C(O)NC5CC(C6C=C(C)C(=C)C6)CC(C(F)(F)F)C5)CCC4C)C3CC2)C1
InChIInChI=1S/C38H59F3N2O/c1-22-6-5-7-27(14-22)26-10-11-29-21-42-36(34(29)13-12-26)35-19-28(9-8-23(35)2)37(44)43-33-18-31(17-32(20-33)38(39,40)41)30-15-24(3)25(4)16-30/h16,23,26-37,42-44H,1,3,5-15,17-21H2,2,4H3
InChIKeyHBHWSVSXBYWTCG-UHFFFAOYSA-N
MW616.90 g/mol
LogP8.96
Rot. Bonds6

About [4-methyl-3-[6-(3-methylidenecyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]-[[3-(3-methyl-4-methylidenecyclopent-2-en-1-yl)-5-(trifluoromethyl)cyclohexyl]amino]methanol

[4-methyl-3-[6-(3-methylidenecyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]-[[3-(3-methyl-4-methylidenecyclopent-2-en-1-yl)-5-(trifluoromethyl)cyclohexyl]amino]methanol (PubChem CID 123519488) has the molecular formula C38H59F3N2O and a molecular weight of 616.90 g/mol. Its IUPAC name is [4-methyl-3-[6-(3-methylidenecyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]-[[3-(3-methyl-4-methylidenecyclopent-2-en-1-yl)-5-(trifluoromethyl)cyclohexyl]amino]methanol.

Molecular Properties

Compound Name[4-methyl-3-[6-(3-methylidenecyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]-[[3-(3-methyl-4-methylidenecyclopent-2-en-1-yl)-5-(trifluoromethyl)cyclohexyl]amino]methanol
PubChem CID123519488
Molecular FormulaC38H59F3N2O
Molecular Weight616.90 g/mol
Exact Mass616.46
IUPAC Name[4-methyl-3-[6-(3-methylidenecyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]-[[3-(3-methyl-4-methylidenecyclopent-2-en-1-yl)-5-(trifluoromethyl)cyclohexyl]amino]methanol
SMILESC=C1CCCC(C2CCC3CNC(C4CC(C(O)NC5CC(C6C=C(C)C(=C)C6)CC(C(F)(F)F)C5)CCC4C)C3CC2)C1
InChIInChI=1S/C38H59F3N2O/c1-22-6-5-7-27(14-22)26-10-11-29-21-42-36(34(29)13-12-26)35-19-28(9-8-23(35)2)37(44)43-33-18-31(17-32(20-33)38(39,40)41)30-15-24(3)25(4)16-30/h16,23,26-37,42-44H,1,3,5-15,17-21H2,2,4H3
InChIKeyHBHWSVSXBYWTCG-UHFFFAOYSA-N
XLogP8.96
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.90
LogP ≤ 58.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [4-methyl-3-[6-(3-methylidenecyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]-[[3-(3-methyl-4-methylidenecyclopent-2-en-1-yl)-5-(trifluoromethyl)cyclohexyl]amino]methanol with MolForge

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Related Compounds

1-[3-(1,2-dimethyl-3,5,6,7,8,8a-hexahydro-1H-cyclohepta[c]pyrrol-3-yl)-4-methylcyclohexyl]-2-[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
CID 123189028
[3-(1,2,3,4,5,5a,6,7,8,9-Decahydroheptalen-1-yl)-4-methylcyclohexyl]-[[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol
CID 123241389
1-[3-[Amino-[7-ethenyl-6-ethyl-4-(5-methylpyrrolidin-3-yl)cyclohepta-1,3-dien-1-yl]methyl]-4-methylcyclohexyl]-3-[4-[2-(4-methylcyclohexylidene)ethyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
CID 123473059
2-[3-(3-Methyl-4-methylidenecyclohexyl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[9-(3-methyl-4-methylidenecyclopentyl)-3-azabicyclo[4.4.1]undec-1(11)-en-2-yl]cyclohexyl]ethanol
CID 123788086
[3-[Amino-(3-aminocyclohexen-1-yl)methyl]-4-methylcyclohexyl]-[4-(4-pyrrolidin-3-ylcyclopenten-1-yl)-3-(trifluoromethyl)cyclohexyl]methanol
CID 123913652
2-[4-[2-[4-[[Hydroxy-[4-methyl-3-[(1-methyl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-3-yl)methyl]cyclohexyl]methyl]amino]-2-(trifluoromethyl)cyclohexyl]ethylidene]cyclohexyl]ethanol
CID 123968895

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[6-(3-methylidenecyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]-[[3-(3-methyl-4-methylidenecyclopent-2-en-1-yl)-5-(trifluoromethyl)cyclohexyl]amino]methanol?
The IUPAC name of [4-methyl-3-[6-(3-methylidenecyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]-[[3-(3-methyl-4-methylidenecyclopent-2-en-1-yl)-5-(trifluoromethyl)cyclohexyl]amino]methanol (CID 123519488) is [4-methyl-3-[6-(3-methylidenecyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]-[[3-(3-methyl-4-methylidenecyclopent-2-en-1-yl)-5-(trifluoromethyl)cyclohexyl]amino]methanol.
What is the SMILES notation for [4-methyl-3-[6-(3-methylidenecyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]-[[3-(3-methyl-4-methylidenecyclopent-2-en-1-yl)-5-(trifluoromethyl)cyclohexyl]amino]methanol?
The canonical SMILES for [4-methyl-3-[6-(3-methylidenecyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]-[[3-(3-methyl-4-methylidenecyclopent-2-en-1-yl)-5-(trifluoromethyl)cyclohexyl]amino]methanol is C=C1CCCC(C2CCC3CNC(C4CC(C(O)NC5CC(C6C=C(C)C(=C)C6)CC(C(F)(F)F)C5)CCC4C)C3CC2)C1.
What is the InChIKey of [4-methyl-3-[6-(3-methylidenecyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]-[[3-(3-methyl-4-methylidenecyclopent-2-en-1-yl)-5-(trifluoromethyl)cyclohexyl]amino]methanol?
The InChIKey is HBHWSVSXBYWTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H59F3N2O/c1-22-6-5-7-27(14-22)26-10-11-29-21-42-36(34(29)13-12-26)35-19-28(9-8-23(35)2)37(44)43-33-18-31(17-32(20-33)38(39,40)41)30-15-24(3)25(4)16-30/h16,23,26-37,42-44H,1,3,5-15,17-21H2,2,4H3.
What are the key properties of [4-methyl-3-[6-(3-methylidenecyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]-[[3-(3-methyl-4-methylidenecyclopent-2-en-1-yl)-5-(trifluoromethyl)cyclohexyl]amino]methanol?
[4-methyl-3-[6-(3-methylidenecyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]-[[3-(3-methyl-4-methylidenecyclopent-2-en-1-yl)-5-(trifluoromethyl)cyclohexyl]amino]methanol has a molecular weight of 616.90 g/mol, XLogP of 8.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-[6-(3-methylidenecyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]-[[3-(3-methyl-4-methylidenecyclopent-2-en-1-yl)-5-(trifluoromethyl)cyclohexyl]amino]methanol is sourced from PubChem (CID 123519488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).