[3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone

C29H35F4N3O4 — CID 143604067

About [3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone

[3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone (PubChem CID 143604067) has the molecular formula C29H35F4N3O4 and a molecular weight of 565.61 g/mol. Its IUPAC name is [3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: [3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone
• PubChem CID: 143604067
• Molecular Formula: C29H35F4N3O4
• Molecular Weight: 565.61 g/mol
• Exact Mass: 565.26
• IUPAC Name: [3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone
• SMILES: CCCC1C(C(=O)N2CCC(c3c(F)cccc3OCCOC)C2)CCCN1C(=O)c1cnccc1C(F)(F)F
• InChI: InChI=1S/C29H35F4N3O4/c1-3-6-24-20(7-5-13-36(24)28(38)21-17-34-12-10-22(21)29(31,32)33)27(37)35-14-11-19(18-35)26-23(30)8-4-9-25(26)40-16-15-39-2/h4,8-10,12,17,19-20,24H,3,5-7,11,13-16,18H2,1-2H3
• InChIKey: ZEBJODZBSKJPDT-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 71.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.61
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone?

The IUPAC name of [3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone (CID 143604067) is [3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone.

What is the SMILES notation for [3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone?

The canonical SMILES for [3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone is CCCC1C(C(=O)N2CCC(c3c(F)cccc3OCCOC)C2)CCCN1C(=O)c1cnccc1C(F)(F)F.

What is the InChIKey of [3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone?

The InChIKey is ZEBJODZBSKJPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F4N3O4/c1-3-6-24-20(7-5-13-36(24)28(38)21-17-34-12-10-22(21)29(31,32)33)27(37)35-14-11-19(18-35)26-23(30)8-4-9-25(26)40-16-15-39-2/h4,8-10,12,17,19-20,24H,3,5-7,11,13-16,18H2,1-2H3.

What are the key properties of [3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone?

[3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone has a molecular weight of 565.61 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone is sourced from PubChem (CID 143604067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).