[5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone

C28H40FNO2 — CID 138699771

IUPAC[5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone
SMILESCC1CC2CC(C1)CC(C)(COc1cc(F)c(C(=O)N3CCCC3(C)C)cc1C1CC1)C2
InChIInChI=1S/C28H40FNO2/c1-18-10-19-12-20(11-18)16-28(4,15-19)17-32-25-14-24(29)23(13-22(25)21-6-7-21)26(31)30-9-5-8-27(30,2)3/h13-14,18-21H,5-12,15-17H2,1-4H3
InChIKeySOOLEFVBTONODO-UHFFFAOYSA-N
MW441.63 g/mol
LogP6.95
Rot. Bonds5

About [5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone

[5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone (PubChem CID 138699771) has the molecular formula C28H40FNO2 and a molecular weight of 441.63 g/mol. Its IUPAC name is [5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone
PubChem CID138699771
Molecular FormulaC28H40FNO2
Molecular Weight441.63 g/mol
Exact Mass441.30
IUPAC Name[5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone
SMILESCC1CC2CC(C1)CC(C)(COc1cc(F)c(C(=O)N3CCCC3(C)C)cc1C1CC1)C2
InChIInChI=1S/C28H40FNO2/c1-18-10-19-12-20(11-18)16-28(4,15-19)17-32-25-14-24(29)23(13-22(25)21-6-7-21)26(31)30-9-5-8-27(30,2)3/h13-14,18-21H,5-12,15-17H2,1-4H3
InChIKeySOOLEFVBTONODO-UHFFFAOYSA-N
XLogP6.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.63
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 138699937
methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate
CID 118653810
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 138699538
5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-N-methyl-N-(4-oxobutyl)benzamide
CID 138699761
(2S)-1-[5-cyclopropyl-4-[(1,4-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 130184706
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 118648998
[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-propan-2-ylphenyl]-pyrrolidin-1-ylmethanone;formic acid
CID 144996301
(2R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid
CID 129315056
[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 138699950
[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 138699863
(2S,3R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 138700113
(2S,3S)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 138699490

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone?
The IUPAC name of [5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone (CID 138699771) is [5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone?
The canonical SMILES for [5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone is CC1CC2CC(C1)CC(C)(COc1cc(F)c(C(=O)N3CCCC3(C)C)cc1C1CC1)C2.
What is the InChIKey of [5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone?
The InChIKey is SOOLEFVBTONODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40FNO2/c1-18-10-19-12-20(11-18)16-28(4,15-19)17-32-25-14-24(29)23(13-22(25)21-6-7-21)26(31)30-9-5-8-27(30,2)3/h13-14,18-21H,5-12,15-17H2,1-4H3.
What are the key properties of [5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone?
[5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone has a molecular weight of 441.63 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 138699771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).