4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[2-hydroxy-5-[(3-hydroxy-3,4-dihydro-2H-chromen-4-yl)amino]-5-oxo-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C41H44ClF3N6O6S — CID 20846005

About 4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[2-hydroxy-5-[(3-hydroxy-3,4-dihydro-2H-chromen-4-yl)amino]-5-oxo-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[2-hydroxy-5-[(3-hydroxy-3,4-dihydro-2H-chromen-4-yl)amino]-5-oxo-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 20846005) has the molecular formula C41H44ClF3N6O6S and a molecular weight of 841.35 g/mol. Its IUPAC name is 4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[2-hydroxy-5-[(3-hydroxy-3,4-dihydro-2H-chromen-4-yl)amino]-5-oxo-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[2-hydroxy-5-[(3-hydroxy-3,4-dihydro-2H-chromen-4-yl)amino]-5-oxo-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• PubChem CID: 20846005
• Molecular Formula: C41H44ClF3N6O6S
• Molecular Weight: 841.35 g/mol
• Exact Mass: 840.27
• IUPAC Name: 4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[2-hydroxy-5-[(3-hydroxy-3,4-dihydro-2H-chromen-4-yl)amino]-5-oxo-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: CC(C)(c1ncc(-c2ccc(Cl)cc2)o1)N1CCN(CC(O)CC(Cc2cc3cnccc3s2)C(=O)NC2c3ccccc3OCC2O)C(C(=O)NCC(F)(F)F)C1
• InChI: InChI=1S/C41H44ClF3N6O6S/c1-40(2,39-47-19-34(57-39)24-7-9-27(42)10-8-24)51-14-13-50(31(21-51)38(55)48-23-41(43,44)45)20-28(52)15-25(16-29-17-26-18-46-12-11-35(26)58-29)37(54)49-36-30-5-3-4-6-33(30)56-22-32(36)53/h3-12,17-19,25,28,31-32,36,52-53H,13-16,20-23H2,1-2H3,(H,48,55)(H,49,54)
• InChIKey: IBJYNRZEQITOHY-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 153.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.35
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[2-hydroxy-5-[(3-hydroxy-3,4-dihydro-2H-chromen-4-yl)amino]-5-oxo-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The IUPAC name of 4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[2-hydroxy-5-[(3-hydroxy-3,4-dihydro-2H-chromen-4-yl)amino]-5-oxo-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 20846005) is 4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[2-hydroxy-5-[(3-hydroxy-3,4-dihydro-2H-chromen-4-yl)amino]-5-oxo-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

What is the SMILES notation for 4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[2-hydroxy-5-[(3-hydroxy-3,4-dihydro-2H-chromen-4-yl)amino]-5-oxo-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The canonical SMILES for 4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[2-hydroxy-5-[(3-hydroxy-3,4-dihydro-2H-chromen-4-yl)amino]-5-oxo-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CC(C)(c1ncc(-c2ccc(Cl)cc2)o1)N1CCN(CC(O)CC(Cc2cc3cnccc3s2)C(=O)NC2c3ccccc3OCC2O)C(C(=O)NCC(F)(F)F)C1.

What is the InChIKey of 4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[2-hydroxy-5-[(3-hydroxy-3,4-dihydro-2H-chromen-4-yl)amino]-5-oxo-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The InChIKey is IBJYNRZEQITOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44ClF3N6O6S/c1-40(2,39-47-19-34(57-39)24-7-9-27(42)10-8-24)51-14-13-50(31(21-51)38(55)48-23-41(43,44)45)20-28(52)15-25(16-29-17-26-18-46-12-11-35(26)58-29)37(54)49-36-30-5-3-4-6-33(30)56-22-32(36)53/h3-12,17-19,25,28,31-32,36,52-53H,13-16,20-23H2,1-2H3,(H,48,55)(H,49,54).

What are the key properties of 4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[2-hydroxy-5-[(3-hydroxy-3,4-dihydro-2H-chromen-4-yl)amino]-5-oxo-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[2-hydroxy-5-[(3-hydroxy-3,4-dihydro-2H-chromen-4-yl)amino]-5-oxo-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 841.35 g/mol, XLogP of 5.73, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[2-hydroxy-5-[(3-hydroxy-3,4-dihydro-2H-chromen-4-yl)amino]-5-oxo-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 20846005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).