N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide

C23H34F3N5O4 — CID 164701736

About N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide

N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide (PubChem CID 164701736) has the molecular formula C23H34F3N5O4 and a molecular weight of 501.55 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide
• PubChem CID: 164701736
• Molecular Formula: C23H34F3N5O4
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.26
• IUPAC Name: N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide
• SMILES: CC1(C)CCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)C1
• InChI: InChI=1S/C23H34F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-9-7-22(4,5)11-15(31)18(33)29-14(12-27)10-13-6-8-28-17(13)32/h13-16H,6-11H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t13-,14-,15?,16+/m0/s1
• InChIKey: NXIPBCMRTQDNAU-FCMBSTCGSA-N
• XLogP: 1.63
• TPSA: 131.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide?

The IUPAC name of N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide (CID 164701736) is N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide?

The canonical SMILES for N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide is CC1(C)CCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)C1.

What is the InChIKey of N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide?

The InChIKey is NXIPBCMRTQDNAU-FCMBSTCGSA-N. The full InChI is InChI=1S/C23H34F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-9-7-22(4,5)11-15(31)18(33)29-14(12-27)10-13-6-8-28-17(13)32/h13-16H,6-11H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t13-,14-,15?,16+/m0/s1.

What are the key properties of N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide?

N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide has a molecular weight of 501.55 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide is sourced from PubChem (CID 164701736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).