3-[3-(difluoromethoxy)propyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene

C24H39F5O — CID 171643080

IUPAC3-[3-(difluoromethoxy)propyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene
SMILESCCCC1(C)C(CC(F)(F)F)CCC2C3CCC(CCCOC(F)F)C3(C)CCC21
InChIInChI=1S/C24H39F5O/c1-4-12-22(2)17(15-24(27,28)29)7-9-18-19-10-8-16(6-5-14-30-21(25)26)23(19,3)13-11-20(18)22/h16-21H,4-15H2,1-3H3
InChIKeyBAEUUNANSWXJQA-UHFFFAOYSA-N
MW438.57 g/mol
LogP8.23
Rot. Bonds8

About 3-[3-(difluoromethoxy)propyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene

3-[3-(difluoromethoxy)propyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene (PubChem CID 171643080) has the molecular formula C24H39F5O and a molecular weight of 438.57 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)propyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)propyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene
PubChem CID171643080
Molecular FormulaC24H39F5O
Molecular Weight438.57 g/mol
Exact Mass438.29
IUPAC Name3-[3-(difluoromethoxy)propyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene
SMILESCCCC1(C)C(CC(F)(F)F)CCC2C3CCC(CCCOC(F)F)C3(C)CCC21
InChIInChI=1S/C24H39F5O/c1-4-12-22(2)17(15-24(27,28)29)7-9-18-19-10-8-16(6-5-14-30-21(25)26)23(19,3)13-11-20(18)22/h16-21H,4-15H2,1-3H3
InChIKeyBAEUUNANSWXJQA-UHFFFAOYSA-N
XLogP8.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[3-(difluoromethoxy)propyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene 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

3-[3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]propane-1,2-diol
CID 171642535
3-[2-(4-fluorophenyl)ethyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene
CID 171642691
10,13-dimethyl-17-(6,6,6-trifluorohexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230760
(10S,13R,17S)-17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145261158
(1R,2S,11S,12S,16R)-2,16-dimethyl-15-pentyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
CID 118666734
3-ethyl-17-hexyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 178033741
(2S,5R)-5-[(3R,3aR,5aS,6S,7S,9bS)-7-butyl-6-ethyl-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-1,1,1-trifluorohexan-2-ol
CID 138510823
(3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-1-pentyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 67936901
(5S,8S,9S,10S,13R,14S,17S)-17-butyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol
CID 67720240
17-(4-cyclohexylbutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;fluoroform;methane
CID 142332675
(1S,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-pentyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 70291177
S-[(3S,5S,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanethioate
CID 99568562

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)propyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene?
The IUPAC name of 3-[3-(difluoromethoxy)propyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene (CID 171643080) is 3-[3-(difluoromethoxy)propyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene.
What is the SMILES notation for 3-[3-(difluoromethoxy)propyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene?
The canonical SMILES for 3-[3-(difluoromethoxy)propyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene is CCCC1(C)C(CC(F)(F)F)CCC2C3CCC(CCCOC(F)F)C3(C)CCC21.
What is the InChIKey of 3-[3-(difluoromethoxy)propyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene?
The InChIKey is BAEUUNANSWXJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39F5O/c1-4-12-22(2)17(15-24(27,28)29)7-9-18-19-10-8-16(6-5-14-30-21(25)26)23(19,3)13-11-20(18)22/h16-21H,4-15H2,1-3H3.
What are the key properties of 3-[3-(difluoromethoxy)propyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene?
3-[3-(difluoromethoxy)propyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene has a molecular weight of 438.57 g/mol, XLogP of 8.23, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)propyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene is sourced from PubChem (CID 171643080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).