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

C22H28FN3O — CID 11703413

IUPACN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]benzamide
SMILESN[C@@H](CCN1CCC[C@H]1CNC(=O)c1ccccc1)Cc1ccccc1F
InChIInChI=1S/C22H28FN3O/c23-21-11-5-4-9-18(21)15-19(24)12-14-26-13-6-10-20(26)16-25-22(27)17-7-2-1-3-8-17/h1-5,7-9,11,19-20H,6,10,12-16,24H2,(H,25,27)/t19-,20-/m0/s1
InChIKeyBZWGYVRRYSOVGM-PMACEKPBSA-N
MW369.48 g/mol
LogP2.98
Rot. Bonds8

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

N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]benzamide (PubChem CID 11703413) has the molecular formula C22H28FN3O and a molecular weight of 369.48 g/mol. Its IUPAC name is N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]benzamide
PubChem CID11703413
Molecular FormulaC22H28FN3O
Molecular Weight369.48 g/mol
Exact Mass369.22
IUPAC NameN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]benzamide
SMILESN[C@@H](CCN1CCC[C@H]1CNC(=O)c1ccccc1)Cc1ccccc1F
InChIInChI=1S/C22H28FN3O/c23-21-11-5-4-9-18(21)15-19(24)12-14-26-13-6-10-20(26)16-25-22(27)17-7-2-1-3-8-17/h1-5,7-9,11,19-20H,6,10,12-16,24H2,(H,25,27)/t19-,20-/m0/s1
InChIKeyBZWGYVRRYSOVGM-PMACEKPBSA-N
XLogP2.98
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 52.98
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)butyl]pyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]benzamide (CID 11703413) is N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]benzamide is N[C@@H](CCN1CCC[C@H]1CNC(=O)c1ccccc1)Cc1ccccc1F.
What is the InChIKey of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]benzamide?
The InChIKey is BZWGYVRRYSOVGM-PMACEKPBSA-N. The full InChI is InChI=1S/C22H28FN3O/c23-21-11-5-4-9-18(21)15-19(24)12-14-26-13-6-10-20(26)16-25-22(27)17-7-2-1-3-8-17/h1-5,7-9,11,19-20H,6,10,12-16,24H2,(H,25,27)/t19-,20-/m0/s1.
What are the key properties of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]benzamide?
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]benzamide has a molecular weight of 369.48 g/mol, XLogP of 2.98, 8 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)butyl]pyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 11703413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).