1-(3-chloro-4-fluorophenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide

C20H27ClFN3O2 — CID 3236188

IUPAC1-(3-chloro-4-fluorophenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC1CCCN(CCCNC(=O)C2CC(=O)N(c3ccc(F)c(Cl)c3)C2)C1
InChIInChI=1S/C20H27ClFN3O2/c1-14-4-2-8-24(12-14)9-3-7-23-20(27)15-10-19(26)25(13-15)16-5-6-18(22)17(21)11-16/h5-6,11,14-15H,2-4,7-10,12-13H2,1H3,(H,23,27)
InChIKeyYPDOTTVWNYUIFC-UHFFFAOYSA-N
MW395.91 g/mol
LogP3.07
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide

1-(3-chloro-4-fluorophenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 3236188) has the molecular formula C20H27ClFN3O2 and a molecular weight of 395.91 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID3236188
Molecular FormulaC20H27ClFN3O2
Molecular Weight395.91 g/mol
Exact Mass395.18
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC1CCCN(CCCNC(=O)C2CC(=O)N(c3ccc(F)c(Cl)c3)C2)C1
InChIInChI=1S/C20H27ClFN3O2/c1-14-4-2-8-24(12-14)9-3-7-23-20(27)15-10-19(26)25(13-15)16-5-6-18(22)17(21)11-16/h5-6,11,14-15H,2-4,7-10,12-13H2,1H3,(H,23,27)
InChIKeyYPDOTTVWNYUIFC-UHFFFAOYSA-N
XLogP3.07
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide (CID 3236188) is 1-(3-chloro-4-fluorophenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide is CC1CCCN(CCCNC(=O)C2CC(=O)N(c3ccc(F)c(Cl)c3)C2)C1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YPDOTTVWNYUIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClFN3O2/c1-14-4-2-8-24(12-14)9-3-7-23-20(27)15-10-19(26)25(13-15)16-5-6-18(22)17(21)11-16/h5-6,11,14-15H,2-4,7-10,12-13H2,1H3,(H,23,27).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide?
1-(3-chloro-4-fluorophenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 395.91 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 3236188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).