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

5-chloro-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 174715577) has the molecular formula C27H26ClF3N4O5 and a molecular weight of 578.98 g/mol. Its IUPAC name is 5-chloro-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-chloro-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	174715577
Molecular Formula	C27H26ClF3N4O5
Molecular Weight	578.98 g/mol
Exact Mass	578.15
IUPAC Name	5-chloro-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(Cl)ccc2NC(=O)c2cccc(C(F)(F)F)c2)C(=O)C(=O)NC2CC2)C(=O)N1
InChI	InChI=1S/C27H26ClF3N4O5/c1-13-9-15(24(38)32-13)11-21(22(36)26(40)33-18-6-7-18)35-25(39)19-12-17(28)5-8-20(19)34-23(37)14-3-2-4-16(10-14)27(29,30)31/h2-5,8,10,12-13,15,18,21H,6-7,9,11H2,1H3,(H,32,38)(H,33,40)(H,34,37)(H,35,39)/t13-,15+,21?/m1/s1
InChIKey	ZBUBCMYOMICYRE-DGKHWBLGSA-N
XLogP	3.47
TPSA	133.47 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.98
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-chloro-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-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 174715577) is 5-chloro-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-chloro-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-chloro-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(Cl)ccc2NC(=O)c2cccc(C(F)(F)F)c2)C(=O)C(=O)NC2CC2)C(=O)N1.

What is the InChIKey of 5-chloro-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 ZBUBCMYOMICYRE-DGKHWBLGSA-N. The full InChI is InChI=1S/C27H26ClF3N4O5/c1-13-9-15(24(38)32-13)11-21(22(36)26(40)33-18-6-7-18)35-25(39)19-12-17(28)5-8-20(19)34-23(37)14-3-2-4-16(10-14)27(29,30)31/h2-5,8,10,12-13,15,18,21H,6-7,9,11H2,1H3,(H,32,38)(H,33,40)(H,34,37)(H,35,39)/t13-,15+,21?/m1/s1.

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

5-chloro-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 578.98 g/mol, XLogP of 3.47, 9 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)-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 174715577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).