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

C23H25ClF6N4O5 — CID 171640173

IUPAC5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4,4,4-trifluorobutanoylamino)benzamide;fluoroform
SMILESFC(F)F.O=C(CCC(F)(F)F)Nc1ccc(Cl)cc1C(=O)NC(CC1CCNC1=O)C(=O)C(=O)NC1CC1
InChIInChI=1S/C22H24ClF3N4O5.CHF3/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;2-1(3)4/h1,4,10-11,13,16H,2-3,5-9H2,(H,27,33)(H,28,35)(H,29,31)(H,30,34);1H
InChIKeyKREYWDSRCXJAGX-UHFFFAOYSA-N
MW586.92 g/mol
LogP3.27
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;fluoroform

5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4,4,4-trifluorobutanoylamino)benzamide;fluoroform (PubChem CID 171640173) has the molecular formula C23H25ClF6N4O5 and a molecular weight of 586.92 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;fluoroform.

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;fluoroform
PubChem CID171640173
Molecular FormulaC23H25ClF6N4O5
Molecular Weight586.92 g/mol
Exact Mass586.14
IUPAC Name5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4,4,4-trifluorobutanoylamino)benzamide;fluoroform
SMILESFC(F)F.O=C(CCC(F)(F)F)Nc1ccc(Cl)cc1C(=O)NC(CC1CCNC1=O)C(=O)C(=O)NC1CC1
InChIInChI=1S/C22H24ClF3N4O5.CHF3/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;2-1(3)4/h1,4,10-11,13,16H,2-3,5-9H2,(H,27,33)(H,28,35)(H,29,31)(H,30,34);1H
InChIKeyKREYWDSRCXJAGX-UHFFFAOYSA-N
XLogP3.27
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.92
LogP ≤ 53.27
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;fluoroform?
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;fluoroform (CID 171640173) is 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4,4,4-trifluorobutanoylamino)benzamide;fluoroform.
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;fluoroform?
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;fluoroform is FC(F)F.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;fluoroform?
The InChIKey is KREYWDSRCXJAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N4O5.CHF3/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;2-1(3)4/h1,4,10-11,13,16H,2-3,5-9H2,(H,27,33)(H,28,35)(H,29,31)(H,30,34);1H.
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;fluoroform?
5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4,4,4-trifluorobutanoylamino)benzamide;fluoroform has a molecular weight of 586.92 g/mol, XLogP of 3.27, 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;fluoroform is sourced from PubChem (CID 171640173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).