5-chloro-N-[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide

About 5-chloro-N-[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide

5-chloro-N-[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 171640268) has the molecular formula C21H22ClF3N4O5 and a molecular weight of 502.88 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

Compound Name	5-chloro-N-[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide
PubChem CID	171640268
Molecular Formula	C21H22ClF3N4O5
Molecular Weight	502.88 g/mol
Exact Mass	502.12
IUPAC Name	5-chloro-N-[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide
SMILES	CNC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)c1cc(Cl)ccc1NC(=O)C1(C(F)(F)F)CC1
InChI	InChI=1S/C21H22ClF3N4O5/c1-26-18(33)15(30)14(8-10-4-7-27-16(10)31)28-17(32)12-9-11(22)2-3-13(12)29-19(34)20(5-6-20)21(23,24)25/h2-3,9-10,14H,4-8H2,1H3,(H,26,33)(H,27,31)(H,28,32)(H,29,34)/t10-,14-/m0/s1
InChIKey	YDHDEWLISYSZMH-HZMBPMFUSA-N
XLogP	1.56
TPSA	133.47 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.88
LogP ≤ 5	1.56
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-[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of 5-chloro-N-[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide (CID 171640268) is 5-chloro-N-[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide.

What is the SMILES notation for 5-chloro-N-[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide?

The canonical SMILES for 5-chloro-N-[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide is CNC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)c1cc(Cl)ccc1NC(=O)C1(C(F)(F)F)CC1.

What is the InChIKey of 5-chloro-N-[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide?

The InChIKey is YDHDEWLISYSZMH-HZMBPMFUSA-N. The full InChI is InChI=1S/C21H22ClF3N4O5/c1-26-18(33)15(30)14(8-10-4-7-27-16(10)31)28-17(32)12-9-11(22)2-3-13(12)29-19(34)20(5-6-20)21(23,24)25/h2-3,9-10,14H,4-8H2,1H3,(H,26,33)(H,27,31)(H,28,32)(H,29,34)/t10-,14-/m0/s1.

What are the key properties of 5-chloro-N-[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide?

5-chloro-N-[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 502.88 g/mol, XLogP of 1.56, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 171640268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).