2,2,2-trifluoro-N-[5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynyl]acetamide

C16H18F3N3O6 — CID 90449118

About 2,2,2-trifluoro-N-[5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynyl]acetamide

2,2,2-trifluoro-N-[5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynyl]acetamide (PubChem CID 90449118) has the molecular formula C16H18F3N3O6 and a molecular weight of 405.33 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynyl]acetamide
• PubChem CID: 90449118
• Molecular Formula: C16H18F3N3O6
• Molecular Weight: 405.33 g/mol
• Exact Mass: 405.11
• IUPAC Name: 2,2,2-trifluoro-N-[5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynyl]acetamide
• SMILES: O=C(NCCCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](CO)O2)c1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O6/c17-16(18,19)15(25)20-5-3-1-2-4-10-6-13(22(26)27)21(8-10)14-7-11(24)12(9-23)28-14/h6,8,11-12,14,23-24H,1,3,5,7,9H2,(H,20,25)/t11-,12+,14+/m0/s1
• InChIKey: SSFYORWDYPOTKA-OUCADQQQSA-N
• XLogP: 0.85
• TPSA: 126.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.33
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynyl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynyl]acetamide (CID 90449118) is 2,2,2-trifluoro-N-[5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynyl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynyl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynyl]acetamide is O=C(NCCCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](CO)O2)c1)C(F)(F)F.

What is the InChIKey of 2,2,2-trifluoro-N-[5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynyl]acetamide?

The InChIKey is SSFYORWDYPOTKA-OUCADQQQSA-N. The full InChI is InChI=1S/C16H18F3N3O6/c17-16(18,19)15(25)20-5-3-1-2-4-10-6-13(22(26)27)21(8-10)14-7-11(24)12(9-23)28-14/h6,8,11-12,14,23-24H,1,3,5,7,9H2,(H,20,25)/t11-,12+,14+/m0/s1.

What are the key properties of 2,2,2-trifluoro-N-[5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynyl]acetamide?

2,2,2-trifluoro-N-[5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynyl]acetamide has a molecular weight of 405.33 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynyl]acetamide is sourced from PubChem (CID 90449118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).