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

C27H32N2OS — CID 92992585

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

N-[[(3R,4S)-4-(4-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 92992585) has the molecular formula C27H32N2OS and a molecular weight of 432.63 g/mol. Its IUPAC name is N-[[(3R,4S)-4-(4-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[[(3R,4S)-4-(4-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
• PubChem CID: 92992585
• Molecular Formula: C27H32N2OS
• Molecular Weight: 432.63 g/mol
• Exact Mass: 432.22
• IUPAC Name: N-[[(3R,4S)-4-(4-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
• SMILES: Cc1ccc([C@H]2CN(Cc3cccs3)C[C@@H]2CN(C(=O)c2ccccc2)C(C)C)cc1
• InChI: InChI=1S/C27H32N2OS/c1-20(2)29(27(30)23-8-5-4-6-9-23)17-24-16-28(18-25-10-7-15-31-25)19-26(24)22-13-11-21(3)12-14-22/h4-15,20,24,26H,16-19H2,1-3H3/t24-,26-/m1/s1
• InChIKey: DONBNZOENJWJPE-AOYPEHQESA-N
• XLogP: 5.82
• TPSA: 23.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.63
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[[(3R,4S)-4-(4-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 92992585) is N-[[(3R,4S)-4-(4-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

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

The canonical SMILES for N-[[(3R,4S)-4-(4-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is Cc1ccc([C@H]2CN(Cc3cccs3)C[C@@H]2CN(C(=O)c2ccccc2)C(C)C)cc1.

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

The InChIKey is DONBNZOENJWJPE-AOYPEHQESA-N. The full InChI is InChI=1S/C27H32N2OS/c1-20(2)29(27(30)23-8-5-4-6-9-23)17-24-16-28(18-25-10-7-15-31-25)19-26(24)22-13-11-21(3)12-14-22/h4-15,20,24,26H,16-19H2,1-3H3/t24-,26-/m1/s1.

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

N-[[(3R,4S)-4-(4-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 432.63 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,4S)-4-(4-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 92992585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).