5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4,4,4-trifluorobutanoylamino)benzamide

C22H24ClF3N4O5 — CID 171640174

IUPAC5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4,4,4-trifluorobutanoylamino)benzamide
SMILESO=C(CCC(F)(F)F)Nc1ccc(Cl)cc1C(=O)NC(CC1CCNC1=O)C(=O)C(=O)NC1CC1
InChIInChI=1S/C22H24ClF3N4O5/c23-12-1-4-15(29-17(31)5-7-22(24,25)26)14(10-12)20(34)30-16(9-11-6-8-27-19(11)33)18(32)21(35)28-13-2-3-13/h1,4,10-11,13,16H,2-3,5-9H2,(H,27,33)(H,28,35)(H,29,31)(H,30,34)
InChIKeyNFHRRYMUNGXTAD-UHFFFAOYSA-N
MW516.90 g/mol
LogP2.09
Rot. Bonds10

About 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4,4,4-trifluorobutanoylamino)benzamide

5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4,4,4-trifluorobutanoylamino)benzamide (PubChem CID 171640174) has the molecular formula C22H24ClF3N4O5 and a molecular weight of 516.90 g/mol. Its IUPAC name is 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4,4,4-trifluorobutanoylamino)benzamide.

Molecular Properties

Compound Name5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4,4,4-trifluorobutanoylamino)benzamide
PubChem CID171640174
Molecular FormulaC22H24ClF3N4O5
Molecular Weight516.90 g/mol
Exact Mass516.14
IUPAC Name5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4,4,4-trifluorobutanoylamino)benzamide
SMILESO=C(CCC(F)(F)F)Nc1ccc(Cl)cc1C(=O)NC(CC1CCNC1=O)C(=O)C(=O)NC1CC1
InChIInChI=1S/C22H24ClF3N4O5/c23-12-1-4-15(29-17(31)5-7-22(24,25)26)14(10-12)20(34)30-16(9-11-6-8-27-19(11)33)18(32)21(35)28-13-2-3-13/h1,4,10-11,13,16H,2-3,5-9H2,(H,27,33)(H,28,35)(H,29,31)(H,30,34)
InChIKeyNFHRRYMUNGXTAD-UHFFFAOYSA-N
XLogP2.09
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.90
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4,4,4-trifluorobutanoylamino)benzamide?
The IUPAC name of 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4,4,4-trifluorobutanoylamino)benzamide (CID 171640174) is 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4,4,4-trifluorobutanoylamino)benzamide.
What is the SMILES notation for 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4,4,4-trifluorobutanoylamino)benzamide?
The canonical SMILES for 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4,4,4-trifluorobutanoylamino)benzamide is O=C(CCC(F)(F)F)Nc1ccc(Cl)cc1C(=O)NC(CC1CCNC1=O)C(=O)C(=O)NC1CC1.
What is the InChIKey of 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4,4,4-trifluorobutanoylamino)benzamide?
The InChIKey is NFHRRYMUNGXTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N4O5/c23-12-1-4-15(29-17(31)5-7-22(24,25)26)14(10-12)20(34)30-16(9-11-6-8-27-19(11)33)18(32)21(35)28-13-2-3-13/h1,4,10-11,13,16H,2-3,5-9H2,(H,27,33)(H,28,35)(H,29,31)(H,30,34).
What are the key properties of 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4,4,4-trifluorobutanoylamino)benzamide?
5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4,4,4-trifluorobutanoylamino)benzamide has a molecular weight of 516.90 g/mol, XLogP of 2.09, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4,4,4-trifluorobutanoylamino)benzamide is sourced from PubChem (CID 171640174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).