N-[[(3S,4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamoyl]-N-sulfanylbenzamide

C21H20F4N2O4S — CID 88851579

About N-[[(3S,4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamoyl]-N-sulfanylbenzamide

N-[[(3S,4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamoyl]-N-sulfanylbenzamide (PubChem CID 88851579) has the molecular formula C21H20F4N2O4S and a molecular weight of 472.46 g/mol. Its IUPAC name is N-[[(3S,4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamoyl]-N-sulfanylbenzamide.

Molecular Properties

• Compound Name: N-[[(3S,4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamoyl]-N-sulfanylbenzamide
• PubChem CID: 88851579
• Molecular Formula: C21H20F4N2O4S
• Molecular Weight: 472.46 g/mol
• Exact Mass: 472.11
• IUPAC Name: N-[[(3S,4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamoyl]-N-sulfanylbenzamide
• SMILES: C[C@H]1OC[C@@](NC(=O)N(S)C(=O)c2ccccc2)(c2ccccc2F)[C@@H]1C(O)C(F)(F)F
• InChI: InChI=1S/C21H20F4N2O4S/c1-12-16(17(28)21(23,24)25)20(11-31-12,14-9-5-6-10-15(14)22)26-19(30)27(32)18(29)13-7-3-2-4-8-13/h2-10,12,16-17,28,32H,11H2,1H3,(H,26,30)/t12-,16+,17?,20-/m1/s1
• InChIKey: SJFMQYGHZNOHJL-KMSJOYPJSA-N
• XLogP: 3.68
• TPSA: 78.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.46
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamoyl]-N-sulfanylbenzamide?

The IUPAC name of N-[[(3S,4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamoyl]-N-sulfanylbenzamide (CID 88851579) is N-[[(3S,4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamoyl]-N-sulfanylbenzamide.

What is the SMILES notation for N-[[(3S,4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamoyl]-N-sulfanylbenzamide?

The canonical SMILES for N-[[(3S,4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamoyl]-N-sulfanylbenzamide is C[C@H]1OC[C@@](NC(=O)N(S)C(=O)c2ccccc2)(c2ccccc2F)[C@@H]1C(O)C(F)(F)F.

What is the InChIKey of N-[[(3S,4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamoyl]-N-sulfanylbenzamide?

The InChIKey is SJFMQYGHZNOHJL-KMSJOYPJSA-N. The full InChI is InChI=1S/C21H20F4N2O4S/c1-12-16(17(28)21(23,24)25)20(11-31-12,14-9-5-6-10-15(14)22)26-19(30)27(32)18(29)13-7-3-2-4-8-13/h2-10,12,16-17,28,32H,11H2,1H3,(H,26,30)/t12-,16+,17?,20-/m1/s1.

What are the key properties of N-[[(3S,4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamoyl]-N-sulfanylbenzamide?

N-[[(3S,4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamoyl]-N-sulfanylbenzamide has a molecular weight of 472.46 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamoyl]-N-sulfanylbenzamide is sourced from PubChem (CID 88851579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).