5-(3-fluoropropyl)-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide

C20H29FN2O3 — CID 10021692

IUPAC5-(3-fluoropropyl)-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide
SMILESC=CCN1CCC[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIInChI=1S/C20H29FN2O3/c1-4-10-23-11-6-8-16(23)14-22-20(24)17-12-15(7-5-9-21)13-18(25-2)19(17)26-3/h4,12-13,16H,1,5-11,14H2,2-3H3,(H,22,24)/t16-/m0/s1
InChIKeyOABRYNHZQBZDMG-INIZCTEOSA-N
MW364.46 g/mol
LogP2.99
Rot. Bonds10

About 5-(3-fluoropropyl)-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide

5-(3-fluoropropyl)-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide (PubChem CID 10021692) has the molecular formula C20H29FN2O3 and a molecular weight of 364.46 g/mol. Its IUPAC name is 5-(3-fluoropropyl)-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name5-(3-fluoropropyl)-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide
PubChem CID10021692
Molecular FormulaC20H29FN2O3
Molecular Weight364.46 g/mol
Exact Mass364.22
IUPAC Name5-(3-fluoropropyl)-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide
SMILESC=CCN1CCC[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIInChI=1S/C20H29FN2O3/c1-4-10-23-11-6-8-16(23)14-22-20(24)17-12-15(7-5-9-21)13-18(25-2)19(17)26-3/h4,12-13,16H,1,5-11,14H2,2-3H3,(H,22,24)/t16-/m0/s1
InChIKeyOABRYNHZQBZDMG-INIZCTEOSA-N
XLogP2.99
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoropropyl)-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of 5-(3-fluoropropyl)-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide (CID 10021692) is 5-(3-fluoropropyl)-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for 5-(3-fluoropropyl)-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for 5-(3-fluoropropyl)-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide is C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC.
What is the InChIKey of 5-(3-fluoropropyl)-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide?
The InChIKey is OABRYNHZQBZDMG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29FN2O3/c1-4-10-23-11-6-8-16(23)14-22-20(24)17-12-15(7-5-9-21)13-18(25-2)19(17)26-3/h4,12-13,16H,1,5-11,14H2,2-3H3,(H,22,24)/t16-/m0/s1.
What are the key properties of 5-(3-fluoropropyl)-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide?
5-(3-fluoropropyl)-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide has a molecular weight of 364.46 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoropropyl)-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 10021692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).