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

C19H23F6N3O3S — CID 45272683

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

N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-cyclopropyl-1,1,1-trifluoromethanesulfonamide (PubChem CID 45272683) has the molecular formula C19H23F6N3O3S and a molecular weight of 487.47 g/mol. Its IUPAC name is N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-cyclopropyl-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-cyclopropyl-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 45272683
• Molecular Formula: C19H23F6N3O3S
• Molecular Weight: 487.47 g/mol
• Exact Mass: 487.14
• IUPAC Name: N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-cyclopropyl-1,1,1-trifluoromethanesulfonamide
• SMILES: N[C@@H](CC(=O)N1CCC[C@H]1CN(C1CC1)S(=O)(=O)C(F)(F)F)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C19H23F6N3O3S/c20-15-9-17(22)16(21)7-11(15)6-12(26)8-18(29)27-5-1-2-14(27)10-28(13-3-4-13)32(30,31)19(23,24)25/h7,9,12-14H,1-6,8,10,26H2/t12-,14+/m1/s1
• InChIKey: LOTNXXFJKBJHID-OCCSQVGLSA-N
• XLogP: 2.67
• TPSA: 83.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.47
LogP ≤ 5	2.67
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]-N-cyclopropyl-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-cyclopropyl-1,1,1-trifluoromethanesulfonamide (CID 45272683) is N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-cyclopropyl-1,1,1-trifluoromethanesulfonamide.

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

The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-cyclopropyl-1,1,1-trifluoromethanesulfonamide is N[C@@H](CC(=O)N1CCC[C@H]1CN(C1CC1)S(=O)(=O)C(F)(F)F)Cc1cc(F)c(F)cc1F.

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

The InChIKey is LOTNXXFJKBJHID-OCCSQVGLSA-N. The full InChI is InChI=1S/C19H23F6N3O3S/c20-15-9-17(22)16(21)7-11(15)6-12(26)8-18(29)27-5-1-2-14(27)10-28(13-3-4-13)32(30,31)19(23,24)25/h7,9,12-14H,1-6,8,10,26H2/t12-,14+/m1/s1.

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

N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-cyclopropyl-1,1,1-trifluoromethanesulfonamide has a molecular weight of 487.47 g/mol, XLogP of 2.67, 8 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]-N-cyclopropyl-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 45272683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).