(2S)-1-[(4R)-5-[(3aS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(4-pyridin-3-ylphenyl)methyl]pentyl]-4-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C47H49ClF3N5O6 — CID 142189563

About (2S)-1-[(4R)-5-[(3aS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(4-pyridin-3-ylphenyl)methyl]pentyl]-4-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-1-[(4R)-5-[(3aS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(4-pyridin-3-ylphenyl)methyl]pentyl]-4-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 142189563) has the molecular formula C47H49ClF3N5O6 and a molecular weight of 872.39 g/mol. Its IUPAC name is (2S)-1-[(4R)-5-[(3aS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(4-pyridin-3-ylphenyl)methyl]pentyl]-4-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(4R)-5-[(3aS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(4-pyridin-3-ylphenyl)methyl]pentyl]-4-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• PubChem CID: 142189563
• Molecular Formula: C47H49ClF3N5O6
• Molecular Weight: 872.39 g/mol
• Exact Mass: 871.33
• IUPAC Name: (2S)-1-[(4R)-5-[(3aS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(4-pyridin-3-ylphenyl)methyl]pentyl]-4-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: CC1(C)O[C@@H]2COc3ccccc3C2N1C(=O)[C@H](Cc1ccc(-c2cccnc2)cc1)CC(O)CN1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)C[C@H]1C(=O)NCC(F)(F)F
• InChI: InChI=1S/C47H49ClF3N5O6/c1-46(2)56(43-38-7-3-4-8-41(38)60-28-42(43)62-46)45(59)34(22-30-9-11-31(12-10-30)33-6-5-19-52-24-33)23-36(57)25-55-21-20-54(27-39(55)44(58)53-29-47(49,50)51)26-37-17-18-40(61-37)32-13-15-35(48)16-14-32/h3-19,24,34,36,39,42-43,57H,20-23,25-29H2,1-2H3,(H,53,58)/t34-,36?,39+,42-,43?/m1/s1
• InChIKey: TZSTXTHWYYHCFX-BYOCZIJTSA-N
• XLogP: 7.53
• TPSA: 120.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.39
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4R)-5-[(3aS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(4-pyridin-3-ylphenyl)methyl]pentyl]-4-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The IUPAC name of (2S)-1-[(4R)-5-[(3aS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(4-pyridin-3-ylphenyl)methyl]pentyl]-4-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 142189563) is (2S)-1-[(4R)-5-[(3aS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(4-pyridin-3-ylphenyl)methyl]pentyl]-4-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(4R)-5-[(3aS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(4-pyridin-3-ylphenyl)methyl]pentyl]-4-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The canonical SMILES for (2S)-1-[(4R)-5-[(3aS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(4-pyridin-3-ylphenyl)methyl]pentyl]-4-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CC1(C)O[C@@H]2COc3ccccc3C2N1C(=O)[C@H](Cc1ccc(-c2cccnc2)cc1)CC(O)CN1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)C[C@H]1C(=O)NCC(F)(F)F.

What is the InChIKey of (2S)-1-[(4R)-5-[(3aS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(4-pyridin-3-ylphenyl)methyl]pentyl]-4-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The InChIKey is TZSTXTHWYYHCFX-BYOCZIJTSA-N. The full InChI is InChI=1S/C47H49ClF3N5O6/c1-46(2)56(43-38-7-3-4-8-41(38)60-28-42(43)62-46)45(59)34(22-30-9-11-31(12-10-30)33-6-5-19-52-24-33)23-36(57)25-55-21-20-54(27-39(55)44(58)53-29-47(49,50)51)26-37-17-18-40(61-37)32-13-15-35(48)16-14-32/h3-19,24,34,36,39,42-43,57H,20-23,25-29H2,1-2H3,(H,53,58)/t34-,36?,39+,42-,43?/m1/s1.

What are the key properties of (2S)-1-[(4R)-5-[(3aS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(4-pyridin-3-ylphenyl)methyl]pentyl]-4-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

(2S)-1-[(4R)-5-[(3aS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(4-pyridin-3-ylphenyl)methyl]pentyl]-4-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 872.39 g/mol, XLogP of 7.53, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(4R)-5-[(3aS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(4-pyridin-3-ylphenyl)methyl]pentyl]-4-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 142189563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).