N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

C20H21ClN4O3 — CID 55873682

IUPACN-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCN(C)C(=O)c1cc(NC(=O)C2CC(=O)N(Cc3ccccn3)C2)ccc1Cl
InChIInChI=1S/C20H21ClN4O3/c1-24(2)20(28)16-10-14(6-7-17(16)21)23-19(27)13-9-18(26)25(11-13)12-15-5-3-4-8-22-15/h3-8,10,13H,9,11-12H2,1-2H3,(H,23,27)
InChIKeyDYLWOOHJBMACCT-UHFFFAOYSA-N
MW400.87 g/mol
LogP2.42
Rot. Bonds5

About N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 55873682) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID55873682
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC NameN-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCN(C)C(=O)c1cc(NC(=O)C2CC(=O)N(Cc3ccccn3)C2)ccc1Cl
InChIInChI=1S/C20H21ClN4O3/c1-24(2)20(28)16-10-14(6-7-17(16)21)23-19(27)13-9-18(26)25(11-13)12-15-5-3-4-8-22-15/h3-8,10,13H,9,11-12H2,1-2H3,(H,23,27)
InChIKeyDYLWOOHJBMACCT-UHFFFAOYSA-N
XLogP2.42
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (CID 55873682) is N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is CN(C)C(=O)c1cc(NC(=O)C2CC(=O)N(Cc3ccccn3)C2)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is DYLWOOHJBMACCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-24(2)20(28)16-10-14(6-7-17(16)21)23-19(27)13-9-18(26)25(11-13)12-15-5-3-4-8-22-15/h3-8,10,13H,9,11-12H2,1-2H3,(H,23,27).
What are the key properties of N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 400.87 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 55873682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).