N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoro-N-methylmethanesulfonamide

C17H21F6N3O3S — CID 45272682

About N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoro-N-methylmethanesulfonamide

N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoro-N-methylmethanesulfonamide (PubChem CID 45272682) has the molecular formula C17H21F6N3O3S and a molecular weight of 461.43 g/mol. Its IUPAC name is N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoro-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
• PubChem CID: 45272682
• Molecular Formula: C17H21F6N3O3S
• Molecular Weight: 461.43 g/mol
• Exact Mass: 461.12
• IUPAC Name: N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
• SMILES: CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C17H21F6N3O3S/c1-25(30(28,29)17(21,22)23)9-12-3-2-4-26(12)16(27)7-11(24)5-10-6-14(19)15(20)8-13(10)18/h6,8,11-12H,2-5,7,9,24H2,1H3/t11-,12+/m1/s1
• InChIKey: HRPXFEWNYGNBNG-NEPJUHHUSA-N
• XLogP: 2.14
• TPSA: 83.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.43
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?

The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoro-N-methylmethanesulfonamide (CID 45272682) is N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoro-N-methylmethanesulfonamide.

What is the SMILES notation for N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?

The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoro-N-methylmethanesulfonamide is CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)S(=O)(=O)C(F)(F)F.

What is the InChIKey of N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?

The InChIKey is HRPXFEWNYGNBNG-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H21F6N3O3S/c1-25(30(28,29)17(21,22)23)9-12-3-2-4-26(12)16(27)7-11(24)5-10-6-14(19)15(20)8-13(10)18/h6,8,11-12H,2-5,7,9,24H2,1H3/t11-,12+/m1/s1.

What are the key properties of N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?

N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoro-N-methylmethanesulfonamide has a molecular weight of 461.43 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoro-N-methylmethanesulfonamide is sourced from PubChem (CID 45272682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).