[2-benzyl-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-3H-1,2-oxazol-4-yl]methyl formate

C33H30ClF3N2O7S — CID 130397562

About [2-benzyl-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-3H-1,2-oxazol-4-yl]methyl formate

[2-benzyl-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-3H-1,2-oxazol-4-yl]methyl formate (PubChem CID 130397562) has the molecular formula C33H30ClF3N2O7S and a molecular weight of 691.12 g/mol. Its IUPAC name is [2-benzyl-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-3H-1,2-oxazol-4-yl]methyl formate.

Molecular Properties

• Compound Name: [2-benzyl-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-3H-1,2-oxazol-4-yl]methyl formate
• PubChem CID: 130397562
• Molecular Formula: C33H30ClF3N2O7S
• Molecular Weight: 691.12 g/mol
• Exact Mass: 690.14
• IUPAC Name: [2-benzyl-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-3H-1,2-oxazol-4-yl]methyl formate
• SMILES: O=COCC1=CON(Cc2ccccc2)C1C1(O)CC2CC[C@@H](C1)C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
• InChI: InChI=1S/C33H30ClF3N2O7S/c34-25-9-8-20(32(41)38-24-11-26(35)29(37)27(36)12-24)10-28(25)47(43,44)30-21-6-7-22(30)14-33(42,13-21)31-23(16-45-18-40)17-46-39(31)15-19-4-2-1-3-5-19/h1-5,8-12,17-18,21-22,30-31,42H,6-7,13-16H2,(H,38,41)/t21-,22?,30?,31?,33?/m0/s1
• InChIKey: MOPNOLPWTLRHGL-PGWMRYMASA-N
• XLogP: 5.58
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.12
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-benzyl-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-3H-1,2-oxazol-4-yl]methyl formate?

The IUPAC name of [2-benzyl-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-3H-1,2-oxazol-4-yl]methyl formate (CID 130397562) is [2-benzyl-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-3H-1,2-oxazol-4-yl]methyl formate.

What is the SMILES notation for [2-benzyl-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-3H-1,2-oxazol-4-yl]methyl formate?

The canonical SMILES for [2-benzyl-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-3H-1,2-oxazol-4-yl]methyl formate is O=COCC1=CON(Cc2ccccc2)C1C1(O)CC2CC[C@@H](C1)C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.

What is the InChIKey of [2-benzyl-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-3H-1,2-oxazol-4-yl]methyl formate?

The InChIKey is MOPNOLPWTLRHGL-PGWMRYMASA-N. The full InChI is InChI=1S/C33H30ClF3N2O7S/c34-25-9-8-20(32(41)38-24-11-26(35)29(37)27(36)12-24)10-28(25)47(43,44)30-21-6-7-22(30)14-33(42,13-21)31-23(16-45-18-40)17-46-39(31)15-19-4-2-1-3-5-19/h1-5,8-12,17-18,21-22,30-31,42H,6-7,13-16H2,(H,38,41)/t21-,22?,30?,31?,33?/m0/s1.

What are the key properties of [2-benzyl-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-3H-1,2-oxazol-4-yl]methyl formate?

[2-benzyl-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-3H-1,2-oxazol-4-yl]methyl formate has a molecular weight of 691.12 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-benzyl-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-3H-1,2-oxazol-4-yl]methyl formate is sourced from PubChem (CID 130397562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).