N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzamide

C22H25F2N3O2 — CID 45270793

IUPACN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1cccc(F)c1)Cc1ccccc1F
InChIInChI=1S/C22H25F2N3O2/c23-17-7-3-6-16(11-17)22(29)26-14-19-8-4-10-27(19)21(28)13-18(25)12-15-5-1-2-9-20(15)24/h1-3,5-7,9,11,18-19H,4,8,10,12-14,25H2,(H,26,29)/t18-,19+/m1/s1
InChIKeyVNDHZKNFOQMEJA-MOPGFXCFSA-N
MW401.46 g/mol
LogP2.65
Rot. Bonds7

About N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzamide

N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzamide (PubChem CID 45270793) has the molecular formula C22H25F2N3O2 and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzamide
PubChem CID45270793
Molecular FormulaC22H25F2N3O2
Molecular Weight401.46 g/mol
Exact Mass401.19
IUPAC NameN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1cccc(F)c1)Cc1ccccc1F
InChIInChI=1S/C22H25F2N3O2/c23-17-7-3-6-16(11-17)22(29)26-14-19-8-4-10-27(19)21(28)13-18(25)12-15-5-1-2-9-20(15)24/h1-3,5-7,9,11,18-19H,4,8,10,12-14,25H2,(H,26,29)/t18-,19+/m1/s1
InChIKeyVNDHZKNFOQMEJA-MOPGFXCFSA-N
XLogP2.65
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzamide?
The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzamide (CID 45270793) is N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzamide is N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1cccc(F)c1)Cc1ccccc1F.
What is the InChIKey of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzamide?
The InChIKey is VNDHZKNFOQMEJA-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H25F2N3O2/c23-17-7-3-6-16(11-17)22(29)26-14-19-8-4-10-27(19)21(28)13-18(25)12-15-5-1-2-9-20(15)24/h1-3,5-7,9,11,18-19H,4,8,10,12-14,25H2,(H,26,29)/t18-,19+/m1/s1.
What are the key properties of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzamide?
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzamide has a molecular weight of 401.46 g/mol, XLogP of 2.65, 7 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-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 45270793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).