N-[[(5S)-3-[3,5-difluoro-4-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C18H20F2N6O3 — CID 44598972

About N-[[(5S)-3-[3,5-difluoro-4-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[3,5-difluoro-4-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 44598972) has the molecular formula C18H20F2N6O3 and a molecular weight of 406.39 g/mol. Its IUPAC name is N-[[(5S)-3-[3,5-difluoro-4-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[3,5-difluoro-4-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 44598972
• Molecular Formula: C18H20F2N6O3
• Molecular Weight: 406.39 g/mol
• Exact Mass: 406.16
• IUPAC Name: N-[[(5S)-3-[3,5-difluoro-4-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NC[C@H]1CN(c2cc(F)c(N3CC[C@@H](n4ccnn4)C3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C18H20F2N6O3/c1-11(27)21-8-14-10-25(18(28)29-14)13-6-15(19)17(16(20)7-13)24-4-2-12(9-24)26-5-3-22-23-26/h3,5-7,12,14H,2,4,8-10H2,1H3,(H,21,27)/t12-,14+/m1/s1
• InChIKey: UFEIELXMEYLUII-OCCSQVGLSA-N
• XLogP: 1.47
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.39
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3,5-difluoro-4-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[(5S)-3-[3,5-difluoro-4-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 44598972) is N-[[(5S)-3-[3,5-difluoro-4-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[(5S)-3-[3,5-difluoro-4-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[(5S)-3-[3,5-difluoro-4-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2cc(F)c(N3CC[C@@H](n4ccnn4)C3)c(F)c2)C(=O)O1.

What is the InChIKey of N-[[(5S)-3-[3,5-difluoro-4-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is UFEIELXMEYLUII-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H20F2N6O3/c1-11(27)21-8-14-10-25(18(28)29-14)13-6-15(19)17(16(20)7-13)24-4-2-12(9-24)26-5-3-22-23-26/h3,5-7,12,14H,2,4,8-10H2,1H3,(H,21,27)/t12-,14+/m1/s1.

What are the key properties of N-[[(5S)-3-[3,5-difluoro-4-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

N-[[(5S)-3-[3,5-difluoro-4-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 406.39 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[3,5-difluoro-4-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 44598972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).