N-[cyano-(2,4-difluorophenyl)methyl]-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide

C22H21F2N3O2 — CID 56584764

IUPACN-[cyano-(2,4-difluorophenyl)methyl]-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
SMILESCC(C)c1cccc(N2CC(C(=O)NC(C#N)c3ccc(F)cc3F)CC2=O)c1
InChIInChI=1S/C22H21F2N3O2/c1-13(2)14-4-3-5-17(8-14)27-12-15(9-21(27)28)22(29)26-20(11-25)18-7-6-16(23)10-19(18)24/h3-8,10,13,15,20H,9,12H2,1-2H3,(H,26,29)
InChIKeyVDYPJKLBTUKEAS-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.82
Rot. Bonds5

About N-[cyano-(2,4-difluorophenyl)methyl]-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide

N-[cyano-(2,4-difluorophenyl)methyl]-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide (PubChem CID 56584764) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[cyano-(2,4-difluorophenyl)methyl]-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[cyano-(2,4-difluorophenyl)methyl]-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
PubChem CID56584764
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-[cyano-(2,4-difluorophenyl)methyl]-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
SMILESCC(C)c1cccc(N2CC(C(=O)NC(C#N)c3ccc(F)cc3F)CC2=O)c1
InChIInChI=1S/C22H21F2N3O2/c1-13(2)14-4-3-5-17(8-14)27-12-15(9-21(27)28)22(29)26-20(11-25)18-7-6-16(23)10-19(18)24/h3-8,10,13,15,20H,9,12H2,1-2H3,(H,26,29)
InChIKeyVDYPJKLBTUKEAS-UHFFFAOYSA-N
XLogP3.82
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[cyano-(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 56584580
N-(5-acetamido-2-fluorophenyl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 42947590
(3S)-5-oxo-1-(3-propan-2-ylphenyl)-N-pyridin-4-ylpyrrolidine-3-carboxamide
CID 30785844
N-(3-acetamido-2-methylphenyl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 42947581
N-(6-methyl-2-pyridinyl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 42947153
3-methyl-2-[4-[5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]butanenitrile
CID 56586169
(2S)-2-[[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 124693037
N-(dicyanomethyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 20842923
5-oxo-N-[2-oxo-2-(propylamino)ethyl]-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 43053458
1-(3-methylphenyl)-5-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 45010553
(3S)-1-[3-(cyclobutanecarbonylamino)phenyl]-5-oxo-N-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 92898745
(3R)-1-(3-fluorophenyl)-5-oxo-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidine-3-carboxamide
CID 51597920

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(2,4-difluorophenyl)methyl]-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[cyano-(2,4-difluorophenyl)methyl]-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide (CID 56584764) is N-[cyano-(2,4-difluorophenyl)methyl]-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[cyano-(2,4-difluorophenyl)methyl]-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[cyano-(2,4-difluorophenyl)methyl]-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide is CC(C)c1cccc(N2CC(C(=O)NC(C#N)c3ccc(F)cc3F)CC2=O)c1.
What is the InChIKey of N-[cyano-(2,4-difluorophenyl)methyl]-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is VDYPJKLBTUKEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c1-13(2)14-4-3-5-17(8-14)27-12-15(9-21(27)28)22(29)26-20(11-25)18-7-6-16(23)10-19(18)24/h3-8,10,13,15,20H,9,12H2,1-2H3,(H,26,29).
What are the key properties of N-[cyano-(2,4-difluorophenyl)methyl]-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
N-[cyano-(2,4-difluorophenyl)methyl]-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(2,4-difluorophenyl)methyl]-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 56584764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).