[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone

C26H31N5O2 — CID 50997467

About [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone

[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone (PubChem CID 50997467) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone
• PubChem CID: 50997467
• Molecular Formula: C26H31N5O2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.25
• IUPAC Name: [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone
• SMILES: O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCC(n2nccn2)CC1
• InChI: InChI=1S/C26H31N5O2/c32-25(20-4-2-1-3-5-20)24-11-10-22(29-24)18-19-6-8-21(9-7-19)26(33)30-16-12-23(13-17-30)31-27-14-15-28-31/h1-9,14-15,22-25,29,32H,10-13,16-18H2/t22-,24+,25+/m0/s1
• InChIKey: FMMWGUZUIODLJR-ICDZXHCJSA-N
• XLogP: 3.15
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone?

The IUPAC name of [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone (CID 50997467) is [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone.

What is the SMILES notation for [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone?

The canonical SMILES for [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone is O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCC(n2nccn2)CC1.

What is the InChIKey of [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone?

The InChIKey is FMMWGUZUIODLJR-ICDZXHCJSA-N. The full InChI is InChI=1S/C26H31N5O2/c32-25(20-4-2-1-3-5-20)24-11-10-22(29-24)18-19-6-8-21(9-7-19)26(33)30-16-12-23(13-17-30)31-27-14-15-28-31/h1-9,14-15,22-25,29,32H,10-13,16-18H2/t22-,24+,25+/m0/s1.

What are the key properties of [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone?

[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone has a molecular weight of 445.57 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 50997467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).