1-(3-chloro-4-fluorophenyl)-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide

C16H20ClFN2O2 — CID 5002605

IUPAC1-(3-chloro-4-fluorophenyl)-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)CCNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H20ClFN2O2/c1-10(2)5-6-19-16(22)11-7-15(21)20(9-11)12-3-4-14(18)13(17)8-12/h3-4,8,10-11H,5-7,9H2,1-2H3,(H,19,22)
InChIKeyOXLVAOYXXPCESH-UHFFFAOYSA-N
MW326.80 g/mol
LogP2.99
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide

1-(3-chloro-4-fluorophenyl)-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 5002605) has the molecular formula C16H20ClFN2O2 and a molecular weight of 326.80 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID5002605
Molecular FormulaC16H20ClFN2O2
Molecular Weight326.80 g/mol
Exact Mass326.12
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)CCNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H20ClFN2O2/c1-10(2)5-6-19-16(22)11-7-15(21)20(9-11)12-3-4-14(18)13(17)8-12/h3-4,8,10-11H,5-7,9H2,1-2H3,(H,19,22)
InChIKeyOXLVAOYXXPCESH-UHFFFAOYSA-N
XLogP2.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide (CID 5002605) is 1-(3-chloro-4-fluorophenyl)-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide is CC(C)CCNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OXLVAOYXXPCESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2O2/c1-10(2)5-6-19-16(22)11-7-15(21)20(9-11)12-3-4-14(18)13(17)8-12/h3-4,8,10-11H,5-7,9H2,1-2H3,(H,19,22).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide?
1-(3-chloro-4-fluorophenyl)-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 326.80 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 5002605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).