[(1S,3R)-3-[3-[(3S,4S)-3-ethyloxan-4-yl]propyl]-1-propan-2-ylcyclopentyl]-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-6-bicyclo[3.2.1]octanyl]methanone

C34H49F3O2 — CID 148841371

IUPAC[(1S,3R)-3-[3-[(3S,4S)-3-ethyloxan-4-yl]propyl]-1-propan-2-ylcyclopentyl]-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-6-bicyclo[3.2.1]octanyl]methanone
SMILESCC[C@@H]1COCC[C@@H]1CCC[C@@H]1CC[C@@](C(=O)C2C[C@H]3CC(c4cccc(C(F)(F)F)c4)C[C@@H]2C3)(C(C)C)C1
InChIInChI=1S/C34H49F3O2/c1-4-25-21-39-14-12-26(25)8-5-7-23-11-13-33(20-23,22(2)3)32(38)31-17-24-15-28(18-29(31)16-24)27-9-6-10-30(19-27)34(35,36)37/h6,9-10,19,22-26,28-29,31H,4-5,7-8,11-18,20-21H2,1-3H3/t23-,24+,25-,26+,28?,29+,31?,33+/m1/s1
InChIKeyOVPLEUIHGMDDBN-PLJBZSOSSA-N
MW546.76 g/mol
LogP9.47
Rot. Bonds9

About [(1S,3R)-3-[3-[(3S,4S)-3-ethyloxan-4-yl]propyl]-1-propan-2-ylcyclopentyl]-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-6-bicyclo[3.2.1]octanyl]methanone

[(1S,3R)-3-[3-[(3S,4S)-3-ethyloxan-4-yl]propyl]-1-propan-2-ylcyclopentyl]-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-6-bicyclo[3.2.1]octanyl]methanone (PubChem CID 148841371) has the molecular formula C34H49F3O2 and a molecular weight of 546.76 g/mol. Its IUPAC name is [(1S,3R)-3-[3-[(3S,4S)-3-ethyloxan-4-yl]propyl]-1-propan-2-ylcyclopentyl]-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-6-bicyclo[3.2.1]octanyl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[3-[(3S,4S)-3-ethyloxan-4-yl]propyl]-1-propan-2-ylcyclopentyl]-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-6-bicyclo[3.2.1]octanyl]methanone
PubChem CID148841371
Molecular FormulaC34H49F3O2
Molecular Weight546.76 g/mol
Exact Mass546.37
IUPAC Name[(1S,3R)-3-[3-[(3S,4S)-3-ethyloxan-4-yl]propyl]-1-propan-2-ylcyclopentyl]-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-6-bicyclo[3.2.1]octanyl]methanone
SMILESCC[C@@H]1COCC[C@@H]1CCC[C@@H]1CC[C@@](C(=O)C2C[C@H]3CC(c4cccc(C(F)(F)F)c4)C[C@@H]2C3)(C(C)C)C1
InChIInChI=1S/C34H49F3O2/c1-4-25-21-39-14-12-26(25)8-5-7-23-11-13-33(20-23,22(2)3)32(38)31-17-24-15-28(18-29(31)16-24)27-9-6-10-30(19-27)34(35,36)37/h6,9-10,19,22-26,28-29,31H,4-5,7-8,11-18,20-21H2,1-3H3/t23-,24+,25-,26+,28?,29+,31?,33+/m1/s1
InChIKeyOVPLEUIHGMDDBN-PLJBZSOSSA-N
XLogP9.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.76
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1S,3R)-3-[3-[(3S,4S)-3-ethyloxan-4-yl]propyl]-1-propan-2-ylcyclopentyl]-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-6-bicyclo[3.2.1]octanyl]methanone with MolForge

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Related Compounds

[3-[2-(3-Ethyloxan-4-yl)ethenyl]-1-methylcyclopentyl]-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]-6-bicyclo[3.2.0]hept-2-enyl]methanone
CID 90733042
1-Cyclopropyl-4-methylbenzene;8-(2,2-difluoropropoxymethyl)-3-methylspiro[4.5]decan-4-one
CID 144169757
1-Cyclopentyl-2,2-difluoro-2-(3,3,5,5-tetramethylcyclohexyl)ethanone;ethane;3-prop-1-en-2-yloxybut-3-enylbenzene
CID 144440855
3,5-dimethyloctane;1-methoxy-2-methylcyclohexane;1-methyl-3-(2,2,2-trifluoroethyl)benzene;1-(2-propan-2-yl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)ethanone
CID 145649293
3,5-dimethyloctane;1,2-dimethyl-4-(trifluoromethyl)benzene;1-methoxy-2-methylcyclohexane;1-(2-propan-2-yl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)ethanone
CID 145649297
1-[3-[1-(2,4-Difluoro-3-methylphenyl)heptyl]cyclohexyl]-3-(oxan-4-ylmethyl)hexan-1-one
CID 168095278
(1R,5R,7R)-1-(2,2-diphenylethenyl)-7-heptyl-3-oxabicyclo[3.2.1]octan-8-one
CID 44606274
Ethyl 1-[3-(trifluoromethyl)phenyl]bicyclo[2.1.1]hexane-2-carboxylate
CID 167813927
1-[3-[1-(3-Methylphenyl)-4-oxoheptyl]cyclohexyl]-3-(oxan-4-ylmethyl)hexan-1-one
CID 168095027
4-Methyl-1-[3-[1-(3-methylphenyl)heptyl]cyclohexyl]-3-(oxan-4-ylmethyl)heptan-1-one
CID 168095165
1-[3-[1-(3-Tert-butylphenyl)heptyl]cyclohexyl]-3-(oxan-4-ylmethyl)hexan-1-one
CID 168095177
1-[3-[1-(3-Methylphenyl)hexyl]cyclohexyl]-3-(oxan-3-ylmethyl)hexan-1-one
CID 168095272

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[3-[(3S,4S)-3-ethyloxan-4-yl]propyl]-1-propan-2-ylcyclopentyl]-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-6-bicyclo[3.2.1]octanyl]methanone?
The IUPAC name of [(1S,3R)-3-[3-[(3S,4S)-3-ethyloxan-4-yl]propyl]-1-propan-2-ylcyclopentyl]-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-6-bicyclo[3.2.1]octanyl]methanone (CID 148841371) is [(1S,3R)-3-[3-[(3S,4S)-3-ethyloxan-4-yl]propyl]-1-propan-2-ylcyclopentyl]-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-6-bicyclo[3.2.1]octanyl]methanone.
What is the SMILES notation for [(1S,3R)-3-[3-[(3S,4S)-3-ethyloxan-4-yl]propyl]-1-propan-2-ylcyclopentyl]-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-6-bicyclo[3.2.1]octanyl]methanone?
The canonical SMILES for [(1S,3R)-3-[3-[(3S,4S)-3-ethyloxan-4-yl]propyl]-1-propan-2-ylcyclopentyl]-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-6-bicyclo[3.2.1]octanyl]methanone is CC[C@@H]1COCC[C@@H]1CCC[C@@H]1CC[C@@](C(=O)C2C[C@H]3CC(c4cccc(C(F)(F)F)c4)C[C@@H]2C3)(C(C)C)C1.
What is the InChIKey of [(1S,3R)-3-[3-[(3S,4S)-3-ethyloxan-4-yl]propyl]-1-propan-2-ylcyclopentyl]-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-6-bicyclo[3.2.1]octanyl]methanone?
The InChIKey is OVPLEUIHGMDDBN-PLJBZSOSSA-N. The full InChI is InChI=1S/C34H49F3O2/c1-4-25-21-39-14-12-26(25)8-5-7-23-11-13-33(20-23,22(2)3)32(38)31-17-24-15-28(18-29(31)16-24)27-9-6-10-30(19-27)34(35,36)37/h6,9-10,19,22-26,28-29,31H,4-5,7-8,11-18,20-21H2,1-3H3/t23-,24+,25-,26+,28?,29+,31?,33+/m1/s1.
What are the key properties of [(1S,3R)-3-[3-[(3S,4S)-3-ethyloxan-4-yl]propyl]-1-propan-2-ylcyclopentyl]-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-6-bicyclo[3.2.1]octanyl]methanone?
[(1S,3R)-3-[3-[(3S,4S)-3-ethyloxan-4-yl]propyl]-1-propan-2-ylcyclopentyl]-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-6-bicyclo[3.2.1]octanyl]methanone has a molecular weight of 546.76 g/mol, XLogP of 9.47, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[3-[(3S,4S)-3-ethyloxan-4-yl]propyl]-1-propan-2-ylcyclopentyl]-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-6-bicyclo[3.2.1]octanyl]methanone is sourced from PubChem (CID 148841371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).