2-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]-N-(4-fluoro-3-methylphenyl)-2-oxoacetamide

C18H22FN3O2 — CID 91650914

IUPAC2-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]-N-(4-fluoro-3-methylphenyl)-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)N2CCC(N3CC=CC3)CC2)ccc1F
InChIInChI=1S/C18H22FN3O2/c1-13-12-14(4-5-16(13)19)20-17(23)18(24)22-10-6-15(7-11-22)21-8-2-3-9-21/h2-5,12,15H,6-11H2,1H3,(H,20,23)
InChIKeyBNZQOSACFFBLNC-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.94
Rot. Bonds2

About 2-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]-N-(4-fluoro-3-methylphenyl)-2-oxoacetamide

2-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]-N-(4-fluoro-3-methylphenyl)-2-oxoacetamide (PubChem CID 91650914) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]-N-(4-fluoro-3-methylphenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]-N-(4-fluoro-3-methylphenyl)-2-oxoacetamide
PubChem CID91650914
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name2-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]-N-(4-fluoro-3-methylphenyl)-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)N2CCC(N3CC=CC3)CC2)ccc1F
InChIInChI=1S/C18H22FN3O2/c1-13-12-14(4-5-16(13)19)20-17(23)18(24)22-10-6-15(7-11-22)21-8-2-3-9-21/h2-5,12,15H,6-11H2,1H3,(H,20,23)
InChIKeyBNZQOSACFFBLNC-UHFFFAOYSA-N
XLogP1.94
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoro-3-methylphenyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea
CID 99581606
2-(4-hydroxypiperidin-1-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetamide
CID 110901563
(3S)-N-(4-fluoro-3-methylphenyl)-1-[2-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide
CID 129208964
1-[2-[[(2R)-butan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide
CID 122535382
1-[4-(4-fluoro-3-methylanilino)piperidin-1-yl]ethanone
CID 62810559
N-(4-fluoro-3-methylphenyl)-1-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]pyrrolidine-3-carboxamide
CID 122513394
1-[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]piperidine-4-carboxamide
CID 44902219
N-(4-fluoro-3-methylphenyl)-2-hydrazinyl-2-oxoacetamide
CID 62813947
N-(3-chloro-4-methylphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetamide
CID 110901727
N-(3,5-dichlorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoacetamide
CID 47336395
ethane;N-(4-fluoro-3-methylphenyl)-1-oxaldehydoyl-3-sulfanylpiperidine-4-carboxamide;methanol
CID 155717844
4-[(3,5-dimethyl-4-pyridinyl)amino]-N-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide
CID 134359569

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]-N-(4-fluoro-3-methylphenyl)-2-oxoacetamide?
The IUPAC name of 2-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]-N-(4-fluoro-3-methylphenyl)-2-oxoacetamide (CID 91650914) is 2-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]-N-(4-fluoro-3-methylphenyl)-2-oxoacetamide.
What is the SMILES notation for 2-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]-N-(4-fluoro-3-methylphenyl)-2-oxoacetamide?
The canonical SMILES for 2-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]-N-(4-fluoro-3-methylphenyl)-2-oxoacetamide is Cc1cc(NC(=O)C(=O)N2CCC(N3CC=CC3)CC2)ccc1F.
What is the InChIKey of 2-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]-N-(4-fluoro-3-methylphenyl)-2-oxoacetamide?
The InChIKey is BNZQOSACFFBLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-13-12-14(4-5-16(13)19)20-17(23)18(24)22-10-6-15(7-11-22)21-8-2-3-9-21/h2-5,12,15H,6-11H2,1H3,(H,20,23).
What are the key properties of 2-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]-N-(4-fluoro-3-methylphenyl)-2-oxoacetamide?
2-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]-N-(4-fluoro-3-methylphenyl)-2-oxoacetamide has a molecular weight of 331.39 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]-N-(4-fluoro-3-methylphenyl)-2-oxoacetamide is sourced from PubChem (CID 91650914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).