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

C27H35F4NO2 — CID 138699943

IUPAC[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESCC1CC2CC(C)CC(COc3cc(F)c(C(=O)N4CCC(C(F)(F)F)C4)cc3C3CC3)(C1)C2
InChIInChI=1S/C27H35F4NO2/c1-16-7-18-8-17(2)12-26(11-16,13-18)15-34-24-10-23(28)22(9-21(24)19-3-4-19)25(33)32-6-5-20(14-32)27(29,30)31/h9-10,16-20H,3-8,11-15H2,1-2H3
InChIKeyUWCKTVUBOIPZEL-UHFFFAOYSA-N
MW481.57 g/mol
LogP6.96
Rot. Bonds5

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

[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 138699943) has the molecular formula C27H35F4NO2 and a molecular weight of 481.57 g/mol. Its IUPAC name is [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID138699943
Molecular FormulaC27H35F4NO2
Molecular Weight481.57 g/mol
Exact Mass481.26
IUPAC Name[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESCC1CC2CC(C)CC(COc3cc(F)c(C(=O)N4CCC(C(F)(F)F)C4)cc3C3CC3)(C1)C2
InChIInChI=1S/C27H35F4NO2/c1-16-7-18-8-17(2)12-26(11-16,13-18)15-34-24-10-23(28)22(9-21(24)19-3-4-19)25(33)32-6-5-20(14-32)27(29,30)31/h9-10,16-20H,3-8,11-15H2,1-2H3
InChIKeyUWCKTVUBOIPZEL-UHFFFAOYSA-N
XLogP6.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 138699538
[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
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[(3R)-3-ethenylpyrrolidin-1-yl]methanone
CID 138700159
(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
3-[1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-3-yl]propanoic acid
CID 137458173
(2S,3R,4R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-4-fluoro-3-methylpyrrolidine-2-carboxylic acid
CID 118653607
1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 138699937
[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 138699950
[2-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-6-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone
CID 144996011
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 118648998
(4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid
CID 118649104

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 138699943) is [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone is CC1CC2CC(C)CC(COc3cc(F)c(C(=O)N4CCC(C(F)(F)F)C4)cc3C3CC3)(C1)C2.
What is the InChIKey of [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is UWCKTVUBOIPZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F4NO2/c1-16-7-18-8-17(2)12-26(11-16,13-18)15-34-24-10-23(28)22(9-21(24)19-3-4-19)25(33)32-6-5-20(14-32)27(29,30)31/h9-10,16-20H,3-8,11-15H2,1-2H3.
What are the key properties of [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 481.57 g/mol, XLogP of 6.96, 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-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 138699943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).