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

C19H24F5N3O2 — CID 45269274

IUPACN-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-difluoro-N-methylpropanamide
SMILESCN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)C(C)(F)F
InChIInChI=1S/C19H24F5N3O2/c1-19(23,24)18(29)26(2)10-13-4-3-5-27(13)17(28)8-12(25)6-11-7-15(21)16(22)9-14(11)20/h7,9,12-13H,3-6,8,10,25H2,1-2H3/t12-,13+/m1/s1
InChIKeyANONTXNDTZLCFJ-OLZOCXBDSA-N
MW421.41 g/mol
LogP2.47
Rot. Bonds7

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

N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-difluoro-N-methylpropanamide (PubChem CID 45269274) has the molecular formula C19H24F5N3O2 and a molecular weight of 421.41 g/mol. Its IUPAC name is N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-difluoro-N-methylpropanamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-difluoro-N-methylpropanamide
PubChem CID45269274
Molecular FormulaC19H24F5N3O2
Molecular Weight421.41 g/mol
Exact Mass421.18
IUPAC NameN-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-difluoro-N-methylpropanamide
SMILESCN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)C(C)(F)F
InChIInChI=1S/C19H24F5N3O2/c1-19(23,24)18(29)26(2)10-13-4-3-5-27(13)17(28)8-12(25)6-11-7-15(21)16(22)9-14(11)20/h7,9,12-13H,3-6,8,10,25H2,1-2H3/t12-,13+/m1/s1
InChIKeyANONTXNDTZLCFJ-OLZOCXBDSA-N
XLogP2.47
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-difluoro-N-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-2,2-difluoro-N-methylpropanamide?
The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-difluoro-N-methylpropanamide (CID 45269274) is N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-difluoro-N-methylpropanamide.
What is the SMILES notation for N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-difluoro-N-methylpropanamide?
The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-difluoro-N-methylpropanamide is CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)C(C)(F)F.
What is the InChIKey of N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-difluoro-N-methylpropanamide?
The InChIKey is ANONTXNDTZLCFJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H24F5N3O2/c1-19(23,24)18(29)26(2)10-13-4-3-5-27(13)17(28)8-12(25)6-11-7-15(21)16(22)9-14(11)20/h7,9,12-13H,3-6,8,10,25H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-difluoro-N-methylpropanamide?
N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-difluoro-N-methylpropanamide has a molecular weight of 421.41 g/mol, XLogP of 2.47, 7 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]-2,2-difluoro-N-methylpropanamide is sourced from PubChem (CID 45269274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).