N-[[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

C29H33FN2O — CID 98634977

About N-[[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

N-[[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 98634977) has the molecular formula C29H33FN2O and a molecular weight of 444.59 g/mol. Its IUPAC name is N-[[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
• PubChem CID: 98634977
• Molecular Formula: C29H33FN2O
• Molecular Weight: 444.59 g/mol
• Exact Mass: 444.26
• IUPAC Name: N-[[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
• SMILES: Cc1ccccc1[C@@H]1CN(Cc2cccc(F)c2)C[C@H]1CN(C(=O)c1ccccc1)C(C)C
• InChI: InChI=1S/C29H33FN2O/c1-21(2)32(29(33)24-12-5-4-6-13-24)19-25-18-31(17-23-11-9-14-26(30)16-23)20-28(25)27-15-8-7-10-22(27)3/h4-16,21,25,28H,17-20H2,1-3H3/t25-,28+/m0/s1
• InChIKey: IDYBSXZMTOQFNX-LBNVMWSVSA-N
• XLogP: 5.90
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.59
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-[[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 98634977) is N-[[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

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

The canonical SMILES for N-[[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is Cc1ccccc1[C@@H]1CN(Cc2cccc(F)c2)C[C@H]1CN(C(=O)c1ccccc1)C(C)C.

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

The InChIKey is IDYBSXZMTOQFNX-LBNVMWSVSA-N. The full InChI is InChI=1S/C29H33FN2O/c1-21(2)32(29(33)24-12-5-4-6-13-24)19-25-18-31(17-23-11-9-14-26(30)16-23)20-28(25)27-15-8-7-10-22(27)3/h4-16,21,25,28H,17-20H2,1-3H3/t25-,28+/m0/s1.

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

N-[[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 444.59 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 98634977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).