4-fluoro-N-[[(3S,4S)-1-(furan-2-ylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

C27H31FN2O2 — CID 98634893

About 4-fluoro-N-[[(3S,4S)-1-(furan-2-ylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

4-fluoro-N-[[(3S,4S)-1-(furan-2-ylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 98634893) has the molecular formula C27H31FN2O2 and a molecular weight of 434.56 g/mol. Its IUPAC name is 4-fluoro-N-[[(3S,4S)-1-(furan-2-ylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[[(3S,4S)-1-(furan-2-ylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
• PubChem CID: 98634893
• Molecular Formula: C27H31FN2O2
• Molecular Weight: 434.56 g/mol
• Exact Mass: 434.24
• IUPAC Name: 4-fluoro-N-[[(3S,4S)-1-(furan-2-ylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
• SMILES: Cc1ccccc1[C@H]1CN(Cc2ccco2)C[C@H]1CN(C(=O)c1ccc(F)cc1)C(C)C
• InChI: InChI=1S/C27H31FN2O2/c1-19(2)30(27(31)21-10-12-23(28)13-11-21)16-22-15-29(17-24-8-6-14-32-24)18-26(22)25-9-5-4-7-20(25)3/h4-14,19,22,26H,15-18H2,1-3H3/t22-,26-/m0/s1
• InChIKey: RYCIYFBAXZVXOO-NVQXNPDNSA-N
• XLogP: 5.49
• TPSA: 36.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.56
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(3S,4S)-1-(furan-2-ylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?

The IUPAC name of 4-fluoro-N-[[(3S,4S)-1-(furan-2-ylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 98634893) is 4-fluoro-N-[[(3S,4S)-1-(furan-2-ylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 4-fluoro-N-[[(3S,4S)-1-(furan-2-ylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?

The canonical SMILES for 4-fluoro-N-[[(3S,4S)-1-(furan-2-ylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is Cc1ccccc1[C@H]1CN(Cc2ccco2)C[C@H]1CN(C(=O)c1ccc(F)cc1)C(C)C.

What is the InChIKey of 4-fluoro-N-[[(3S,4S)-1-(furan-2-ylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?

The InChIKey is RYCIYFBAXZVXOO-NVQXNPDNSA-N. The full InChI is InChI=1S/C27H31FN2O2/c1-19(2)30(27(31)21-10-12-23(28)13-11-21)16-22-15-29(17-24-8-6-14-32-24)18-26(22)25-9-5-4-7-20(25)3/h4-14,19,22,26H,15-18H2,1-3H3/t22-,26-/m0/s1.

What are the key properties of 4-fluoro-N-[[(3S,4S)-1-(furan-2-ylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?

4-fluoro-N-[[(3S,4S)-1-(furan-2-ylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 434.56 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[[(3S,4S)-1-(furan-2-ylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 98634893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).