N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride

C26H34ClF3N2O4 — CID 162307557

About N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride

N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride (PubChem CID 162307557) has the molecular formula C26H34ClF3N2O4 and a molecular weight of 531.02 g/mol. Its IUPAC name is N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
• PubChem CID: 162307557
• Molecular Formula: C26H34ClF3N2O4
• Molecular Weight: 531.02 g/mol
• Exact Mass: 530.22
• IUPAC Name: N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
• SMILES: COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@@H]2Cc2ccccc2)CC(F)(F)F)ccc1OC.Cl
• InChI: InChI=1S/C26H33F3N2O4.ClH/c1-33-11-6-12-35-24-14-20(9-10-23(24)34-2)25(32)31(18-26(27,28)29)17-22-16-30-15-21(22)13-19-7-4-3-5-8-19;/h3-5,7-10,14,21-22,30H,6,11-13,15-18H2,1-2H3;1H/t21-,22+;/m0./s1
• InChIKey: UYQAMTLCJXOEOR-UMIAIAFLSA-N
• XLogP: 4.62
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.02
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
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 N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride?

The IUPAC name of N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride (CID 162307557) is N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride.

What is the SMILES notation for N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride?

The canonical SMILES for N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride is COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@@H]2Cc2ccccc2)CC(F)(F)F)ccc1OC.Cl.

What is the InChIKey of N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride?

The InChIKey is UYQAMTLCJXOEOR-UMIAIAFLSA-N. The full InChI is InChI=1S/C26H33F3N2O4.ClH/c1-33-11-6-12-35-24-14-20(9-10-23(24)34-2)25(32)31(18-26(27,28)29)17-22-16-30-15-21(22)13-19-7-4-3-5-8-19;/h3-5,7-10,14,21-22,30H,6,11-13,15-18H2,1-2H3;1H/t21-,22+;/m0./s1.

What are the key properties of N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride?

N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride has a molecular weight of 531.02 g/mol, XLogP of 4.62, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride is sourced from PubChem (CID 162307557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).