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

C20H28F3N3O2 — CID 45273602

IUPACN-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H28F3N3O2/c1-20(2,3)19(28)25-11-14-5-4-6-26(14)18(27)9-13(24)7-12-8-16(22)17(23)10-15(12)21/h8,10,13-14H,4-7,9,11,24H2,1-3H3,(H,25,28)/t13-,14+/m1/s1
InChIKeyPPIXLDHQYDDLOH-KGLIPLIRSA-N
MW399.46 g/mol
LogP2.52
Rot. Bonds6

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

N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-dimethylpropanamide (PubChem CID 45273602) has the molecular formula C20H28F3N3O2 and a molecular weight of 399.46 g/mol. Its IUPAC name is N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-dimethylpropanamide
PubChem CID45273602
Molecular FormulaC20H28F3N3O2
Molecular Weight399.46 g/mol
Exact Mass399.21
IUPAC NameN-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H28F3N3O2/c1-20(2,3)19(28)25-11-14-5-4-6-26(14)18(27)9-13(24)7-12-8-16(22)17(23)10-15(12)21/h8,10,13-14H,4-7,9,11,24H2,1-3H3,(H,25,28)/t13-,14+/m1/s1
InChIKeyPPIXLDHQYDDLOH-KGLIPLIRSA-N
XLogP2.52
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.52
H-Bond Donors ≤ 52
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]-2,2-dimethylpropanamide?
The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-dimethylpropanamide (CID 45273602) is N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)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]-2,2-dimethylpropanamide?
The InChIKey is PPIXLDHQYDDLOH-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H28F3N3O2/c1-20(2,3)19(28)25-11-14-5-4-6-26(14)18(27)9-13(24)7-12-8-16(22)17(23)10-15(12)21/h8,10,13-14H,4-7,9,11,24H2,1-3H3,(H,25,28)/t13-,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]-2,2-dimethylpropanamide?
N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-dimethylpropanamide has a molecular weight of 399.46 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 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-dimethylpropanamide is sourced from PubChem (CID 45273602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).