(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide

C19H22ClF4N5O5S — CID 67155162

About (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide

(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide (PubChem CID 67155162) has the molecular formula C19H22ClF4N5O5S and a molecular weight of 543.93 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide
• PubChem CID: 67155162
• Molecular Formula: C19H22ClF4N5O5S
• Molecular Weight: 543.93 g/mol
• Exact Mass: 543.10
• IUPAC Name: (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide
• SMILES: NC(=O)[C@H](NS(=O)(=O)c1cc(F)cc(N2CCCC2=O)c1Cl)C(=O)N1CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C19H22ClF4N5O5S/c20-15-12(29-3-1-2-14(29)30)8-11(21)9-13(15)35(33,34)26-16(17(25)31)18(32)28-6-4-27(5-7-28)10-19(22,23)24/h8-9,16,26H,1-7,10H2,(H2,25,31)/t16-/m0/s1
• InChIKey: XDJYVXGLGIOVEG-INIZCTEOSA-N
• XLogP: 0.44
• TPSA: 133.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.93
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide?

The IUPAC name of (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide (CID 67155162) is (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide.

What is the SMILES notation for (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide?

The canonical SMILES for (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide is NC(=O)[C@H](NS(=O)(=O)c1cc(F)cc(N2CCCC2=O)c1Cl)C(=O)N1CCN(CC(F)(F)F)CC1.

What is the InChIKey of (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide?

The InChIKey is XDJYVXGLGIOVEG-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22ClF4N5O5S/c20-15-12(29-3-1-2-14(29)30)8-11(21)9-13(15)35(33,34)26-16(17(25)31)18(32)28-6-4-27(5-7-28)10-19(22,23)24/h8-9,16,26H,1-7,10H2,(H2,25,31)/t16-/m0/s1.

What are the key properties of (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide?

(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide has a molecular weight of 543.93 g/mol, XLogP of 0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 67155162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).