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

C36H59F3N2O2 — CID 123968895

IUPAC2-[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
SMILESCC1CCC(C(O)NC2CCC(CC=C3CCC(CCO)CC3)C(C(F)(F)F)C2)CC1CC1NC(C)C2CCCCC=C12
InChIInChI=1S/C36H59F3N2O2/c1-23-8-14-28(20-29(23)21-34-32-7-5-3-4-6-31(32)24(2)40-34)35(43)41-30-17-16-27(33(22-30)36(37,38)39)15-13-25-9-11-26(12-10-25)18-19-42/h7,13,23-24,26-31,33-35,40-43H,3-6,8-12,14-22H2,1-2H3/b25-13-
InChIKeyMKHKUDSLGIFYIK-MXAYSNPKSA-N
MW608.87 g/mol
LogP8.05
Rot. Bonds9

About 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

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 (PubChem CID 123968895) has the molecular formula C36H59F3N2O2 and a molecular weight of 608.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID123968895
Molecular FormulaC36H59F3N2O2
Molecular Weight608.87 g/mol
Exact Mass608.45
IUPAC Name2-[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
SMILESCC1CCC(C(O)NC2CCC(CC=C3CCC(CCO)CC3)C(C(F)(F)F)C2)CC1CC1NC(C)C2CCCCC=C12
InChIInChI=1S/C36H59F3N2O2/c1-23-8-14-28(20-29(23)21-34-32-7-5-3-4-6-31(32)24(2)40-34)35(43)41-30-17-16-27(33(22-30)36(37,38)39)15-13-25-9-11-26(12-10-25)18-19-42/h7,13,23-24,26-31,33-35,40-43H,3-6,8-12,14-22H2,1-2H3/b25-13-
InChIKeyMKHKUDSLGIFYIK-MXAYSNPKSA-N
XLogP8.05
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.87
LogP ≤ 58.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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
4-[2-[4-[[[3-[2-(difluoromethyl)-3-methylidene-2,3a,4,5,6,7-hexahydro-1H-azulen-1-yl]-4-methylcyclohexyl]-hydroxymethyl]amino]-2-(trifluoromethyl)cyclohexyl]ethylidene]cyclohexan-1-ol
CID 123261531
[[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]-[3-[6-(6-ethyl-2,3,6,7-tetrahydrooxepin-4-yl)-2-methyl-3-methylidene-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl]-4-methylcyclohexyl]methanol
CID 123289123
[3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-4-methylcyclohexyl]-[[4-[[3-(4-methoxybutylidene)cyclopentyl]methyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol
CID 123321791
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
[3-(4,7-Dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-4,5-dimethylcyclohexyl]-[[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol
CID 123487968
[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
[3-[6-(6-ethyl-2,3,6,7-tetrahydrooxepin-4-yl)-2-methyl-3-methylidene-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl]-4-methylcyclohexyl]-[[4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol
CID 123642572
[3-[Amino-(3-aminocyclohexen-1-yl)methyl]-4-methylcyclohexyl]-[4-(4-pyrrolidin-3-ylcyclopenten-1-yl)-3-(trifluoromethyl)cyclohexyl]methanol
CID 123913652
3-[2-[3-(1-Cyclohexyl-3-methylbutyl)-4-[1-(4-methylcyclohexyl)propan-2-ylamino]cyclopenten-1-yl]-4-fluorocyclohexyl]propan-1-ol
CID 130243210

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCC(C(O)NC2CCC(CC=C3CCC(CCO)CC3)C(C(F)(F)F)C2)CC1CC1NC(C)C2CCCCC=C12.
What is the InChIKey of 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?
The InChIKey is MKHKUDSLGIFYIK-MXAYSNPKSA-N. The full InChI is InChI=1S/C36H59F3N2O2/c1-23-8-14-28(20-29(23)21-34-32-7-5-3-4-6-31(32)24(2)40-34)35(43)41-30-17-16-27(33(22-30)36(37,38)39)15-13-25-9-11-26(12-10-25)18-19-42/h7,13,23-24,26-31,33-35,40-43H,3-6,8-12,14-22H2,1-2H3/b25-13-.
What are the key properties of 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?
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 has a molecular weight of 608.87 g/mol, XLogP of 8.05, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123968895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).