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

C35H52F5NO2 — CID 123261531

IUPAC4-[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
SMILESC=C1C2CCCCC=C2C(C2CC(C(O)NC3CCC(CC=C4CCC(O)CC4)C(C(F)(F)F)C3)CCC2C)C1C(F)F
InChIInChI=1S/C35H52F5NO2/c1-20-8-12-24(18-29(20)32-28-7-5-3-4-6-27(28)21(2)31(32)33(36)37)34(43)41-25-15-14-23(30(19-25)35(38,39)40)13-9-22-10-16-26(42)17-11-22/h7,9,20,23-27,29-34,41-43H,2-6,8,10-19H2,1H3/b22-9-
InChIKeyJJLZCDIVUJCNLX-AFPJDJCSSA-N
MW613.80 g/mol
LogP8.73
Rot. Bonds7

About 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

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 (PubChem CID 123261531) has the molecular formula C35H52F5NO2 and a molecular weight of 613.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID123261531
Molecular FormulaC35H52F5NO2
Molecular Weight613.80 g/mol
Exact Mass613.39
IUPAC Name4-[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
SMILESC=C1C2CCCCC=C2C(C2CC(C(O)NC3CCC(CC=C4CCC(O)CC4)C(C(F)(F)F)C3)CCC2C)C1C(F)F
InChIInChI=1S/C35H52F5NO2/c1-20-8-12-24(18-29(20)32-28-7-5-3-4-6-27(28)21(2)31(32)33(36)37)34(43)41-25-15-14-23(30(19-25)35(38,39)40)13-9-22-10-16-26(42)17-11-22/h7,9,20,23-27,29-34,41-43H,2-6,8,10-19H2,1H3/b22-9-
InChIKeyJJLZCDIVUJCNLX-AFPJDJCSSA-N
XLogP8.73
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.80
LogP ≤ 58.73
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-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C2CCCCC=C2C(C2CC(C(O)NC3CCC(CC=C4CCC(O)CC4)C(C(F)(F)F)C3)CCC2C)C1C(F)F.
What is the InChIKey of 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?
The InChIKey is JJLZCDIVUJCNLX-AFPJDJCSSA-N. The full InChI is InChI=1S/C35H52F5NO2/c1-20-8-12-24(18-29(20)32-28-7-5-3-4-6-27(28)21(2)31(32)33(36)37)34(43)41-25-15-14-23(30(19-25)35(38,39)40)13-9-22-10-16-26(42)17-11-22/h7,9,20,23-27,29-34,41-43H,2-6,8,10-19H2,1H3/b22-9-.
What are the key properties of 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?
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 has a molecular weight of 613.80 g/mol, XLogP of 8.73, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123261531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).