1-[4-[(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone

C19H26F2N2O2 — CID 91921242

About 1-[4-[(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone

1-[4-[(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone (PubChem CID 91921242) has the molecular formula C19H26F2N2O2 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-[4-[(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone
• PubChem CID: 91921242
• Molecular Formula: C19H26F2N2O2
• Molecular Weight: 352.43 g/mol
• Exact Mass: 352.20
• IUPAC Name: 1-[4-[(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC([C@@H]2CN(Cc3cccc(F)c3F)C[C@H]2CO)CC1
• InChI: InChI=1S/C19H26F2N2O2/c1-13(25)23-7-5-14(6-8-23)17-11-22(10-16(17)12-24)9-15-3-2-4-18(20)19(15)21/h2-4,14,16-17,24H,5-12H2,1H3/t16-,17-/m0/s1
• InChIKey: WAJKCUVTTGBHCI-IRXDYDNUSA-N
• XLogP: 2.26
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.43
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone (CID 91921242) is 1-[4-[(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC([C@@H]2CN(Cc3cccc(F)c3F)C[C@H]2CO)CC1.

What is the InChIKey of 1-[4-[(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone?

The InChIKey is WAJKCUVTTGBHCI-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H26F2N2O2/c1-13(25)23-7-5-14(6-8-23)17-11-22(10-16(17)12-24)9-15-3-2-4-18(20)19(15)21/h2-4,14,16-17,24H,5-12H2,1H3/t16-,17-/m0/s1.

What are the key properties of 1-[4-[(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone?

1-[4-[(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone has a molecular weight of 352.43 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 91921242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).