5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide

About 5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide

5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 174715525) has the molecular formula C28H26F3N5O5 and a molecular weight of 569.54 g/mol. Its IUPAC name is 5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name	5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID	174715525
Molecular Formula	C28H26F3N5O5
Molecular Weight	569.54 g/mol
Exact Mass	569.19
IUPAC Name	5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILES	C[C@@H]1C[C@@H](CC(NC(=O)c2cc(C#N)ccc2NC(=O)c2cccc(C(F)(F)F)c2)C(=O)C(=O)NC2CC2)C(=O)N1
InChI	InChI=1S/C28H26F3N5O5/c1-14-9-17(25(39)33-14)12-22(23(37)27(41)34-19-6-7-19)36-26(40)20-10-15(13-32)5-8-21(20)35-24(38)16-3-2-4-18(11-16)28(29,30)31/h2-5,8,10-11,14,17,19,22H,6-7,9,12H2,1H3,(H,33,39)(H,34,41)(H,35,38)(H,36,40)/t14-,17+,22?/m1/s1
InChIKey	KOPVKRUWCGXGFG-PXNBKEBRSA-N
XLogP	2.69
TPSA	157.26 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.54
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide?

The IUPAC name of 5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 174715525) is 5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

What is the SMILES notation for 5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide?

The canonical SMILES for 5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide is C[C@@H]1C[C@@H](CC(NC(=O)c2cc(C#N)ccc2NC(=O)c2cccc(C(F)(F)F)c2)C(=O)C(=O)NC2CC2)C(=O)N1.

What is the InChIKey of 5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide?

The InChIKey is KOPVKRUWCGXGFG-PXNBKEBRSA-N. The full InChI is InChI=1S/C28H26F3N5O5/c1-14-9-17(25(39)33-14)12-22(23(37)27(41)34-19-6-7-19)36-26(40)20-10-15(13-32)5-8-21(20)35-24(38)16-3-2-4-18(11-16)28(29,30)31/h2-5,8,10-11,14,17,19,22H,6-7,9,12H2,1H3,(H,33,39)(H,34,41)(H,35,38)(H,36,40)/t14-,17+,22?/m1/s1.

What are the key properties of 5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide?

5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 569.54 g/mol, XLogP of 2.69, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 174715525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).