5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-N-methyl-N-(4-oxobutyl)benzamide

C27H38FNO3 — CID 138699761

About 5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-N-methyl-N-(4-oxobutyl)benzamide

5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-N-methyl-N-(4-oxobutyl)benzamide (PubChem CID 138699761) has the molecular formula C27H38FNO3 and a molecular weight of 443.60 g/mol. Its IUPAC name is 5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-N-methyl-N-(4-oxobutyl)benzamide.

Molecular Properties

• Compound Name: 5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-N-methyl-N-(4-oxobutyl)benzamide
• PubChem CID: 138699761
• Molecular Formula: C27H38FNO3
• Molecular Weight: 443.60 g/mol
• Exact Mass: 443.28
• IUPAC Name: 5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-N-methyl-N-(4-oxobutyl)benzamide
• SMILES: CC1CC2CC(C1)CC(C)(COc1cc(F)c(C(=O)N(C)CCCC=O)cc1C1CC1)C2
• InChI: InChI=1S/C27H38FNO3/c1-18-10-19-12-20(11-18)16-27(2,15-19)17-32-25-14-24(28)23(13-22(25)21-6-7-21)26(31)29(3)8-4-5-9-30/h9,13-14,18-21H,4-8,10-12,15-17H2,1-3H3
• InChIKey: GVLYILKNVIJPNY-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.60
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-N-methyl-N-(4-oxobutyl)benzamide?

The IUPAC name of 5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-N-methyl-N-(4-oxobutyl)benzamide (CID 138699761) is 5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-N-methyl-N-(4-oxobutyl)benzamide.

What is the SMILES notation for 5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-N-methyl-N-(4-oxobutyl)benzamide?

The canonical SMILES for 5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-N-methyl-N-(4-oxobutyl)benzamide is CC1CC2CC(C1)CC(C)(COc1cc(F)c(C(=O)N(C)CCCC=O)cc1C1CC1)C2.

What is the InChIKey of 5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-N-methyl-N-(4-oxobutyl)benzamide?

The InChIKey is GVLYILKNVIJPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FNO3/c1-18-10-19-12-20(11-18)16-27(2,15-19)17-32-25-14-24(28)23(13-22(25)21-6-7-21)26(31)29(3)8-4-5-9-30/h9,13-14,18-21H,4-8,10-12,15-17H2,1-3H3.

What are the key properties of 5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-N-methyl-N-(4-oxobutyl)benzamide?

5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-N-methyl-N-(4-oxobutyl)benzamide has a molecular weight of 443.60 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 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-fluoro-N-methyl-N-(4-oxobutyl)benzamide is sourced from PubChem (CID 138699761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).