(2S,4R)-4-tert-butyl-1-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]piperidine-2-carboxamide

C25H40F3N3O6 — CID 166170202

About (2S,4R)-4-tert-butyl-1-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]piperidine-2-carboxamide

(2S,4R)-4-tert-butyl-1-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]piperidine-2-carboxamide (PubChem CID 166170202) has the molecular formula C25H40F3N3O6 and a molecular weight of 535.60 g/mol. Its IUPAC name is (2S,4R)-4-tert-butyl-1-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-tert-butyl-1-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]piperidine-2-carboxamide
• PubChem CID: 166170202
• Molecular Formula: C25H40F3N3O6
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.29
• IUPAC Name: (2S,4R)-4-tert-butyl-1-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]piperidine-2-carboxamide
• SMILES: CC(C)C[C@@H](O)C(=O)N1CC[C@@H](C(C)(C)C)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
• InChI: InChI=1S/C25H40F3N3O6/c1-14(2)10-19(32)23(36)31-9-7-16(24(3,4)5)12-18(31)22(35)30-17(11-15-6-8-29-21(15)34)20(33)13-37-25(26,27)28/h14-19,32H,6-13H2,1-5H3,(H,29,34)(H,30,35)/t15-,16+,17-,18-,19+/m0/s1
• InChIKey: JIXSDQICMFDZRG-XCDZQEORSA-N
• XLogP: 2.16
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-tert-butyl-1-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]piperidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-tert-butyl-1-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]piperidine-2-carboxamide (CID 166170202) is (2S,4R)-4-tert-butyl-1-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]piperidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-tert-butyl-1-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]piperidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-tert-butyl-1-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]piperidine-2-carboxamide is CC(C)C[C@@H](O)C(=O)N1CC[C@@H](C(C)(C)C)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F.

What is the InChIKey of (2S,4R)-4-tert-butyl-1-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]piperidine-2-carboxamide?

The InChIKey is JIXSDQICMFDZRG-XCDZQEORSA-N. The full InChI is InChI=1S/C25H40F3N3O6/c1-14(2)10-19(32)23(36)31-9-7-16(24(3,4)5)12-18(31)22(35)30-17(11-15-6-8-29-21(15)34)20(33)13-37-25(26,27)28/h14-19,32H,6-13H2,1-5H3,(H,29,34)(H,30,35)/t15-,16+,17-,18-,19+/m0/s1.

What are the key properties of (2S,4R)-4-tert-butyl-1-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]piperidine-2-carboxamide?

(2S,4R)-4-tert-butyl-1-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]piperidine-2-carboxamide has a molecular weight of 535.60 g/mol, XLogP of 2.16, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-tert-butyl-1-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]piperidine-2-carboxamide is sourced from PubChem (CID 166170202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).