4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]benzamide

C27H34N4O2 — CID 163777433

About 4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]benzamide

4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]benzamide (PubChem CID 163777433) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]benzamide
• PubChem CID: 163777433
• Molecular Formula: C27H34N4O2
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.27
• IUPAC Name: 4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]benzamide
• SMILES: CCCc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H](C(O)c4ccccc4)N3)cc2)[nH]n1
• InChI: InChI=1S/C27H34N4O2/c1-3-7-23-17-24(30-29-23)18-31(2)27(33)21-12-10-19(11-13-21)16-22-14-15-25(28-22)26(32)20-8-5-4-6-9-20/h4-6,8-13,17,22,25-26,28,32H,3,7,14-16,18H2,1-2H3,(H,29,30)/t22-,25+,26?/m0/s1
• InChIKey: MLRIGEMBQQVTQD-OTRRWNHKSA-N
• XLogP: 4.03
• TPSA: 81.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.60
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]benzamide?

The IUPAC name of 4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]benzamide (CID 163777433) is 4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]benzamide.

What is the SMILES notation for 4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]benzamide?

The canonical SMILES for 4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]benzamide is CCCc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H](C(O)c4ccccc4)N3)cc2)[nH]n1.

What is the InChIKey of 4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]benzamide?

The InChIKey is MLRIGEMBQQVTQD-OTRRWNHKSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-3-7-23-17-24(30-29-23)18-31(2)27(33)21-12-10-19(11-13-21)16-22-14-15-25(28-22)26(32)20-8-5-4-6-9-20/h4-6,8-13,17,22,25-26,28,32H,3,7,14-16,18H2,1-2H3,(H,29,30)/t22-,25+,26?/m0/s1.

What are the key properties of 4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]benzamide?

4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]benzamide has a molecular weight of 446.60 g/mol, XLogP of 4.03, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]benzamide is sourced from PubChem (CID 163777433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).