ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoyl]piperazine-1-carboxylate

C27H34F3N5O7 — CID 66854793

About ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoyl]piperazine-1-carboxylate (PubChem CID 66854793) has the molecular formula C27H34F3N5O7 and a molecular weight of 597.59 g/mol. Its IUPAC name is ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoyl]piperazine-1-carboxylate
• PubChem CID: 66854793
• Molecular Formula: C27H34F3N5O7
• Molecular Weight: 597.59 g/mol
• Exact Mass: 597.24
• IUPAC Name: ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(=O)n(-c3ccc(C(F)(F)F)cc3)[nH]2)CC1
• InChI: InChI=1S/C27H34F3N5O7/c1-5-41-25(40)34-14-12-33(13-15-34)24(39)19(10-11-22(37)42-26(2,3)4)31-23(38)20-16-21(36)35(32-20)18-8-6-17(7-9-18)27(28,29)30/h6-9,16,19,32H,5,10-15H2,1-4H3,(H,31,38)/t19-/m0/s1
• InChIKey: WAXSJWFZKYKQLA-IBGZPJMESA-N
• XLogP: 2.71
• TPSA: 143.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.59
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoyl]piperazine-1-carboxylate (CID 66854793) is ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(=O)n(-c3ccc(C(F)(F)F)cc3)[nH]2)CC1.

What is the InChIKey of ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoyl]piperazine-1-carboxylate?

The InChIKey is WAXSJWFZKYKQLA-IBGZPJMESA-N. The full InChI is InChI=1S/C27H34F3N5O7/c1-5-41-25(40)34-14-12-33(13-15-34)24(39)19(10-11-22(37)42-26(2,3)4)31-23(38)20-16-21(36)35(32-20)18-8-6-17(7-9-18)27(28,29)30/h6-9,16,19,32H,5,10-15H2,1-4H3,(H,31,38)/t19-/m0/s1.

What are the key properties of ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoyl]piperazine-1-carboxylate?

ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoyl]piperazine-1-carboxylate has a molecular weight of 597.59 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66854793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).