N-[3-[(3-fluorobenzoyl)amino]propyl]-3-methylpyrrolidine-1-carboxamide

C16H22FN3O2 — CID 86937809

IUPACN-[3-[(3-fluorobenzoyl)amino]propyl]-3-methylpyrrolidine-1-carboxamide
SMILESCC1CCN(C(=O)NCCCNC(=O)c2cccc(F)c2)C1
InChIInChI=1S/C16H22FN3O2/c1-12-6-9-20(11-12)16(22)19-8-3-7-18-15(21)13-4-2-5-14(17)10-13/h2,4-5,10,12H,3,6-9,11H2,1H3,(H,18,21)(H,19,22)
InChIKeyAFMHXAMECSYNMB-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.00
Rot. Bonds5

About N-[3-[(3-fluorobenzoyl)amino]propyl]-3-methylpyrrolidine-1-carboxamide

N-[3-[(3-fluorobenzoyl)amino]propyl]-3-methylpyrrolidine-1-carboxamide (PubChem CID 86937809) has the molecular formula C16H22FN3O2 and a molecular weight of 307.37 g/mol. Its IUPAC name is N-[3-[(3-fluorobenzoyl)amino]propyl]-3-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-fluorobenzoyl)amino]propyl]-3-methylpyrrolidine-1-carboxamide
PubChem CID86937809
Molecular FormulaC16H22FN3O2
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC NameN-[3-[(3-fluorobenzoyl)amino]propyl]-3-methylpyrrolidine-1-carboxamide
SMILESCC1CCN(C(=O)NCCCNC(=O)c2cccc(F)c2)C1
InChIInChI=1S/C16H22FN3O2/c1-12-6-9-20(11-12)16(22)19-8-3-7-18-15(21)13-4-2-5-14(17)10-13/h2,4-5,10,12H,3,6-9,11H2,1H3,(H,18,21)(H,19,22)
InChIKeyAFMHXAMECSYNMB-UHFFFAOYSA-N
XLogP2.00
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(3-fluorobenzoyl)amino]propylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122001642
(1S,5S)-N-[3-[(3-fluorobenzoyl)amino]propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 98203726
N-[3-[(3-fluorobenzoyl)amino]propyl]-4-prop-2-ynylpiperazine-1-carboxamide
CID 84592334
3-fluoro-N-[3-(methylamino)propyl]benzamide
CID 43600651
3-fluoro-N-[2-[3-(3-methylpiperidin-1-yl)propylamino]-2-oxoethyl]benzamide
CID 78878509
4-[2-[(3-fluorobenzoyl)amino]ethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 91903544
3-fluoro-N-octadecylbenzamide
CID 91711883
3-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 110867653
3-fluoro-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 66261045
(3S)-N-[3-(3-fluorophenyl)propyl]-3-methylsulfonylpyrrolidine-1-carboxamide
CID 124851079
3-(4-methylpiperidine-1-carbonyl)-N-propylbenzamide
CID 109050285
N-(3-methylbutyl)-3-(4-methylpiperidine-1-carbonyl)benzamide
CID 109052318

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-fluorobenzoyl)amino]propyl]-3-methylpyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[(3-fluorobenzoyl)amino]propyl]-3-methylpyrrolidine-1-carboxamide (CID 86937809) is N-[3-[(3-fluorobenzoyl)amino]propyl]-3-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[(3-fluorobenzoyl)amino]propyl]-3-methylpyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[(3-fluorobenzoyl)amino]propyl]-3-methylpyrrolidine-1-carboxamide is CC1CCN(C(=O)NCCCNC(=O)c2cccc(F)c2)C1.
What is the InChIKey of N-[3-[(3-fluorobenzoyl)amino]propyl]-3-methylpyrrolidine-1-carboxamide?
The InChIKey is AFMHXAMECSYNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O2/c1-12-6-9-20(11-12)16(22)19-8-3-7-18-15(21)13-4-2-5-14(17)10-13/h2,4-5,10,12H,3,6-9,11H2,1H3,(H,18,21)(H,19,22).
What are the key properties of N-[3-[(3-fluorobenzoyl)amino]propyl]-3-methylpyrrolidine-1-carboxamide?
N-[3-[(3-fluorobenzoyl)amino]propyl]-3-methylpyrrolidine-1-carboxamide has a molecular weight of 307.37 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-fluorobenzoyl)amino]propyl]-3-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 86937809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).