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

C21H30F3N3O2 — CID 45271813

IUPACN-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N,2,2-trimethylpropanamide
SMILESCN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)C(C)(C)C
InChIInChI=1S/C21H30F3N3O2/c1-21(2,3)20(29)26(4)12-15-6-5-7-27(15)19(28)10-14(25)8-13-9-17(23)18(24)11-16(13)22/h9,11,14-15H,5-8,10,12,25H2,1-4H3/t14-,15+/m1/s1
InChIKeyLJFJRWMOMVPQNG-CABCVRRESA-N
MW413.48 g/mol
LogP2.86
Rot. Bonds6

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

N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N,2,2-trimethylpropanamide (PubChem CID 45271813) has the molecular formula C21H30F3N3O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N,2,2-trimethylpropanamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N,2,2-trimethylpropanamide
PubChem CID45271813
Molecular FormulaC21H30F3N3O2
Molecular Weight413.48 g/mol
Exact Mass413.23
IUPAC NameN-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N,2,2-trimethylpropanamide
SMILESCN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)C(C)(C)C
InChIInChI=1S/C21H30F3N3O2/c1-21(2,3)20(29)26(4)12-15-6-5-7-27(15)19(28)10-14(25)8-13-9-17(23)18(24)11-16(13)22/h9,11,14-15H,5-8,10,12,25H2,1-4H3/t14-,15+/m1/s1
InChIKeyLJFJRWMOMVPQNG-CABCVRRESA-N
XLogP2.86
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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,2,2-trimethylpropanamide?
The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N,2,2-trimethylpropanamide (CID 45271813) is N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N,2,2-trimethylpropanamide.
What is the SMILES notation for N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N,2,2-trimethylpropanamide?
The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N,2,2-trimethylpropanamide is CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)C(C)(C)C.
What is the InChIKey of N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N,2,2-trimethylpropanamide?
The InChIKey is LJFJRWMOMVPQNG-CABCVRRESA-N. The full InChI is InChI=1S/C21H30F3N3O2/c1-21(2,3)20(29)26(4)12-15-6-5-7-27(15)19(28)10-14(25)8-13-9-17(23)18(24)11-16(13)22/h9,11,14-15H,5-8,10,12,25H2,1-4H3/t14-,15+/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,2,2-trimethylpropanamide?
N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N,2,2-trimethylpropanamide has a molecular weight of 413.48 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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,2,2-trimethylpropanamide is sourced from PubChem (CID 45271813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).