N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid

C23H25F4N3O4 — CID 69241613

IUPACN-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESN[C@@H](CC(=O)N1CC[C@H](NC(=O)c2ccccc2)C1)Cc1ccccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24FN3O2.C2HF3O2/c22-19-9-5-4-8-16(19)12-17(23)13-20(26)25-11-10-18(14-25)24-21(27)15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-9,17-18H,10-14,23H2,(H,24,27);(H,6,7)/t17-,18+;/m1./s1
InChIKeySKTOBAKXIBLINK-URBRKQAFSA-N
MW483.46 g/mol
LogP2.75
Rot. Bonds6

About N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid

N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 69241613) has the molecular formula C23H25F4N3O4 and a molecular weight of 483.46 g/mol. Its IUPAC name is N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID69241613
Molecular FormulaC23H25F4N3O4
Molecular Weight483.46 g/mol
Exact Mass483.18
IUPAC NameN-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESN[C@@H](CC(=O)N1CC[C@H](NC(=O)c2ccccc2)C1)Cc1ccccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24FN3O2.C2HF3O2/c22-19-9-5-4-8-16(19)12-17(23)13-20(26)25-11-10-18(14-25)24-21(27)15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-9,17-18H,10-14,23H2,(H,24,27);(H,6,7)/t17-,18+;/m1./s1
InChIKeySKTOBAKXIBLINK-URBRKQAFSA-N
XLogP2.75
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.46
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid 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-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid (CID 69241613) is N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid is N[C@@H](CC(=O)N1CC[C@H](NC(=O)c2ccccc2)C1)Cc1ccccc1F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is SKTOBAKXIBLINK-URBRKQAFSA-N. The full InChI is InChI=1S/C21H24FN3O2.C2HF3O2/c22-19-9-5-4-8-16(19)12-17(23)13-20(26)25-11-10-18(14-25)24-21(27)15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-9,17-18H,10-14,23H2,(H,24,27);(H,6,7)/t17-,18+;/m1./s1.
What are the key properties of N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 483.46 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69241613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).