(3,4,5-trifluorophenyl) 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

C26H35F3O2 — CID 139868362

IUPAC(3,4,5-trifluorophenyl) 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESCCCC1CCC(C2CCC3C(CCCC3C(=O)Oc3cc(F)c(F)c(F)c3)C2)CC1
InChIInChI=1S/C26H35F3O2/c1-2-4-16-7-9-17(10-8-16)18-11-12-21-19(13-18)5-3-6-22(21)26(30)31-20-14-23(27)25(29)24(28)15-20/h14-19,21-22H,2-13H2,1H3
InChIKeyZSJGHKSUMZPMDU-UHFFFAOYSA-N
MW436.56 g/mol
LogP7.45
Rot. Bonds5

About (3,4,5-trifluorophenyl) 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

(3,4,5-trifluorophenyl) 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139868362) has the molecular formula C26H35F3O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
PubChem CID139868362
Molecular FormulaC26H35F3O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name(3,4,5-trifluorophenyl) 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESCCCC1CCC(C2CCC3C(CCCC3C(=O)Oc3cc(F)c(F)c(F)c3)C2)CC1
InChIInChI=1S/C26H35F3O2/c1-2-4-16-7-9-17(10-8-16)18-11-12-21-19(13-18)5-3-6-22(21)26(30)31-20-14-23(27)25(29)24(28)15-20/h14-19,21-22H,2-13H2,1H3
InChIKeyZSJGHKSUMZPMDU-UHFFFAOYSA-N
XLogP7.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3,4,5-trifluorophenyl) 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869482
[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869693
[4-(difluoromethoxy)-3,5-difluorophenyl] 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139867701
(4-cyano-3,5-difluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868541
(4-cyano-3,5-difluorophenyl) 6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139867891
[4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139866578
(3-fluoro-4-methoxyphenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869232
[4-[(E)-but-2-enoxy]-2-fluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869006
(3,5-difluoro-4-methoxyphenyl) 6-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868199
(4-cyano-3-fluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868002
(3-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139866890
(4-fluorophenyl) 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 22383206

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The IUPAC name of (3,4,5-trifluorophenyl) 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139868362) is (3,4,5-trifluorophenyl) 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The canonical SMILES for (3,4,5-trifluorophenyl) 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is CCCC1CCC(C2CCC3C(CCCC3C(=O)Oc3cc(F)c(F)c(F)c3)C2)CC1.
What is the InChIKey of (3,4,5-trifluorophenyl) 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The InChIKey is ZSJGHKSUMZPMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3O2/c1-2-4-16-7-9-17(10-8-16)18-11-12-21-19(13-18)5-3-6-22(21)26(30)31-20-14-23(27)25(29)24(28)15-20/h14-19,21-22H,2-13H2,1H3.
What are the key properties of (3,4,5-trifluorophenyl) 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
(3,4,5-trifluorophenyl) 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 436.56 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139868362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).