2-(benzylcarbamoylamino)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methylbutanamide

C23H27FN4O3 — CID 86940023

IUPAC2-(benzylcarbamoylamino)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methylbutanamide
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)Nc1ccc(N2CCCC2=O)c(F)c1
InChIInChI=1S/C23H27FN4O3/c1-15(2)21(27-23(31)25-14-16-7-4-3-5-8-16)22(30)26-17-10-11-19(18(24)13-17)28-12-6-9-20(28)29/h3-5,7-8,10-11,13,15,21H,6,9,12,14H2,1-2H3,(H,26,30)(H2,25,27,31)
InChIKeyCNARLGHHMKEYLV-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.41
Rot. Bonds7

About 2-(benzylcarbamoylamino)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methylbutanamide

2-(benzylcarbamoylamino)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methylbutanamide (PubChem CID 86940023) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-(benzylcarbamoylamino)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-(benzylcarbamoylamino)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methylbutanamide
PubChem CID86940023
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Name2-(benzylcarbamoylamino)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methylbutanamide
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)Nc1ccc(N2CCCC2=O)c(F)c1
InChIInChI=1S/C23H27FN4O3/c1-15(2)21(27-23(31)25-14-16-7-4-3-5-8-16)22(30)26-17-10-11-19(18(24)13-17)28-12-6-9-20(28)29/h3-5,7-8,10-11,13,15,21H,6,9,12,14H2,1-2H3,(H,26,30)(H2,25,27,31)
InChIKeyCNARLGHHMKEYLV-UHFFFAOYSA-N
XLogP3.41
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 47056403
N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 86940012
2-amino-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methoxypropanamide
CID 120989674
1-[(4-fluorophenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 38203655
2-cyclopentyloxy-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-phenylacetamide
CID 86939779
4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]butanoic acid
CID 122080097
2-(benzylcarbamoylamino)-N-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylbutanamide
CID 55577235
N-[3-methyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]benzamide
CID 55355341
3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propanoic acid
CID 122080094
5-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]-2-chloro-N,N-dimethylbenzamide
CID 55930943
N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 86939681
2-(benzylcarbamoylamino)-N-[4-(cyanomethyl)phenyl]-3-methylbutanamide
CID 55544264

Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamoylamino)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methylbutanamide?
The IUPAC name of 2-(benzylcarbamoylamino)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methylbutanamide (CID 86940023) is 2-(benzylcarbamoylamino)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methylbutanamide.
What is the SMILES notation for 2-(benzylcarbamoylamino)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methylbutanamide?
The canonical SMILES for 2-(benzylcarbamoylamino)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methylbutanamide is CC(C)C(NC(=O)NCc1ccccc1)C(=O)Nc1ccc(N2CCCC2=O)c(F)c1.
What is the InChIKey of 2-(benzylcarbamoylamino)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methylbutanamide?
The InChIKey is CNARLGHHMKEYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-15(2)21(27-23(31)25-14-16-7-4-3-5-8-16)22(30)26-17-10-11-19(18(24)13-17)28-12-6-9-20(28)29/h3-5,7-8,10-11,13,15,21H,6,9,12,14H2,1-2H3,(H,26,30)(H2,25,27,31).
What are the key properties of 2-(benzylcarbamoylamino)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methylbutanamide?
2-(benzylcarbamoylamino)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methylbutanamide has a molecular weight of 426.49 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamoylamino)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methylbutanamide is sourced from PubChem (CID 86940023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).