(2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-[(7-iodofuro[3,2-c]pyridin-2-yl)methyl]-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C32H32ClF3IN5O5 — CID 59108517

About (2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-[(7-iodofuro[3,2-c]pyridin-2-yl)methyl]-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-[(7-iodofuro[3,2-c]pyridin-2-yl)methyl]-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 59108517) has the molecular formula C32H32ClF3IN5O5 and a molecular weight of 785.99 g/mol. Its IUPAC name is (2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-[(7-iodofuro[3,2-c]pyridin-2-yl)methyl]-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-[(7-iodofuro[3,2-c]pyridin-2-yl)methyl]-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• PubChem CID: 59108517
• Molecular Formula: C32H32ClF3IN5O5
• Molecular Weight: 785.99 g/mol
• Exact Mass: 785.11
• IUPAC Name: (2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-[(7-iodofuro[3,2-c]pyridin-2-yl)methyl]-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: CC(C)(c1ncc(-c2ccc(Cl)cc2)o1)N1CCN(C[C@@H]2C[C@@H](Cc3cc4cncc(I)c4o3)C(=O)O2)[C@H](C(=O)NCC(F)(F)F)C1
• InChI: InChI=1S/C32H32ClF3IN5O5/c1-31(2,30-39-14-26(47-30)18-3-5-21(33)6-4-18)42-8-7-41(25(16-42)28(43)40-17-32(34,35)36)15-23-10-19(29(44)46-23)9-22-11-20-12-38-13-24(37)27(20)45-22/h3-6,11-14,19,23,25H,7-10,15-17H2,1-2H3,(H,40,43)/t19-,23+,25+/m1/s1
• InChIKey: KSLFIMIJMQWLTO-VPHKFGTKSA-N
• XLogP: 5.82
• TPSA: 113.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.99
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-[(7-iodofuro[3,2-c]pyridin-2-yl)methyl]-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The IUPAC name of (2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-[(7-iodofuro[3,2-c]pyridin-2-yl)methyl]-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 59108517) is (2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-[(7-iodofuro[3,2-c]pyridin-2-yl)methyl]-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

What is the SMILES notation for (2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-[(7-iodofuro[3,2-c]pyridin-2-yl)methyl]-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The canonical SMILES for (2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-[(7-iodofuro[3,2-c]pyridin-2-yl)methyl]-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CC(C)(c1ncc(-c2ccc(Cl)cc2)o1)N1CCN(C[C@@H]2C[C@@H](Cc3cc4cncc(I)c4o3)C(=O)O2)[C@H](C(=O)NCC(F)(F)F)C1.

What is the InChIKey of (2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-[(7-iodofuro[3,2-c]pyridin-2-yl)methyl]-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The InChIKey is KSLFIMIJMQWLTO-VPHKFGTKSA-N. The full InChI is InChI=1S/C32H32ClF3IN5O5/c1-31(2,30-39-14-26(47-30)18-3-5-21(33)6-4-18)42-8-7-41(25(16-42)28(43)40-17-32(34,35)36)15-23-10-19(29(44)46-23)9-22-11-20-12-38-13-24(37)27(20)45-22/h3-6,11-14,19,23,25H,7-10,15-17H2,1-2H3,(H,40,43)/t19-,23+,25+/m1/s1.

What are the key properties of (2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-[(7-iodofuro[3,2-c]pyridin-2-yl)methyl]-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

(2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-[(7-iodofuro[3,2-c]pyridin-2-yl)methyl]-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 785.99 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-[(7-iodofuro[3,2-c]pyridin-2-yl)methyl]-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 59108517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).