(2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-[1-(5-chloro-3-pyridinyl)pyrazol-3-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C42H49ClF3N7O5 — CID 71161012

About (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-[1-(5-chloro-3-pyridinyl)pyrazol-3-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-[1-(5-chloro-3-pyridinyl)pyrazol-3-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 71161012) has the molecular formula C42H49ClF3N7O5 and a molecular weight of 824.35 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-[1-(5-chloro-3-pyridinyl)pyrazol-3-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-[1-(5-chloro-3-pyridinyl)pyrazol-3-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• PubChem CID: 71161012
• Molecular Formula: C42H49ClF3N7O5
• Molecular Weight: 824.35 g/mol
• Exact Mass: 823.34
• IUPAC Name: (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-[1-(5-chloro-3-pyridinyl)pyrazol-3-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: CC1(C)O[C@@H]2COc3ccccc3[C@@H]2N1C(=O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(C(C)(C)c2ccn(-c3cncc(Cl)c3)n2)C[C@H]1C(=O)NCC(F)(F)F
• InChI: InChI=1S/C42H49ClF3N7O5/c1-40(2,36-14-15-52(49-36)30-20-29(43)21-47-22-30)51-17-16-50(33(24-51)38(55)48-26-42(44,45)46)23-31(54)19-28(18-27-10-6-5-7-11-27)39(56)53-37-32-12-8-9-13-34(32)57-25-35(37)58-41(53,3)4/h5-15,20-22,28,31,33,35,37,54H,16-19,23-26H2,1-4H3,(H,48,55)/t28-,31+,33+,35-,37+/m1/s1
• InChIKey: ZLJJQKRDKXFLMA-GMCXVJADSA-N
• XLogP: 5.53
• TPSA: 125.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.35
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-[1-(5-chloro-3-pyridinyl)pyrazol-3-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-[1-(5-chloro-3-pyridinyl)pyrazol-3-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 71161012) is (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-[1-(5-chloro-3-pyridinyl)pyrazol-3-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-[1-(5-chloro-3-pyridinyl)pyrazol-3-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-[1-(5-chloro-3-pyridinyl)pyrazol-3-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CC1(C)O[C@@H]2COc3ccccc3[C@@H]2N1C(=O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(C(C)(C)c2ccn(-c3cncc(Cl)c3)n2)C[C@H]1C(=O)NCC(F)(F)F.

What is the InChIKey of (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-[1-(5-chloro-3-pyridinyl)pyrazol-3-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The InChIKey is ZLJJQKRDKXFLMA-GMCXVJADSA-N. The full InChI is InChI=1S/C42H49ClF3N7O5/c1-40(2,36-14-15-52(49-36)30-20-29(43)21-47-22-30)51-17-16-50(33(24-51)38(55)48-26-42(44,45)46)23-31(54)19-28(18-27-10-6-5-7-11-27)39(56)53-37-32-12-8-9-13-34(32)57-25-35(37)58-41(53,3)4/h5-15,20-22,28,31,33,35,37,54H,16-19,23-26H2,1-4H3,(H,48,55)/t28-,31+,33+,35-,37+/m1/s1.

What are the key properties of (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-[1-(5-chloro-3-pyridinyl)pyrazol-3-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

(2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-[1-(5-chloro-3-pyridinyl)pyrazol-3-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 824.35 g/mol, XLogP of 5.53, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-[1-(5-chloro-3-pyridinyl)pyrazol-3-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 71161012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).