4-fluoro-N-[[(3S,4R)-4-(2-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide

C29H35FN2O3 — CID 92992425

About 4-fluoro-N-[[(3S,4R)-4-(2-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide

4-fluoro-N-[[(3S,4R)-4-(2-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide (PubChem CID 92992425) has the molecular formula C29H35FN2O3 and a molecular weight of 478.61 g/mol. Its IUPAC name is 4-fluoro-N-[[(3S,4R)-4-(2-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[[(3S,4R)-4-(2-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
• PubChem CID: 92992425
• Molecular Formula: C29H35FN2O3
• Molecular Weight: 478.61 g/mol
• Exact Mass: 478.26
• IUPAC Name: 4-fluoro-N-[[(3S,4R)-4-(2-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
• SMILES: COc1ccccc1[C@@H]1CN(Cc2ccc(C)o2)C[C@H]1CN(CC(C)C)C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C29H35FN2O3/c1-20(2)15-32(29(33)22-10-12-24(30)13-11-22)17-23-16-31(18-25-14-9-21(3)35-25)19-27(23)26-7-5-6-8-28(26)34-4/h5-14,20,23,27H,15-19H2,1-4H3/t23-,27+/m0/s1
• InChIKey: QIVDMJRNBXCIBP-WNCULLNHSA-N
• XLogP: 5.75
• TPSA: 45.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.61
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(3S,4R)-4-(2-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?

The IUPAC name of 4-fluoro-N-[[(3S,4R)-4-(2-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide (CID 92992425) is 4-fluoro-N-[[(3S,4R)-4-(2-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide.

What is the SMILES notation for 4-fluoro-N-[[(3S,4R)-4-(2-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?

The canonical SMILES for 4-fluoro-N-[[(3S,4R)-4-(2-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide is COc1ccccc1[C@@H]1CN(Cc2ccc(C)o2)C[C@H]1CN(CC(C)C)C(=O)c1ccc(F)cc1.

What is the InChIKey of 4-fluoro-N-[[(3S,4R)-4-(2-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?

The InChIKey is QIVDMJRNBXCIBP-WNCULLNHSA-N. The full InChI is InChI=1S/C29H35FN2O3/c1-20(2)15-32(29(33)22-10-12-24(30)13-11-22)17-23-16-31(18-25-14-9-21(3)35-25)19-27(23)26-7-5-6-8-28(26)34-4/h5-14,20,23,27H,15-19H2,1-4H3/t23-,27+/m0/s1.

What are the key properties of 4-fluoro-N-[[(3S,4R)-4-(2-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?

4-fluoro-N-[[(3S,4R)-4-(2-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide has a molecular weight of 478.61 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[[(3S,4R)-4-(2-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 92992425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).