2,2,2-trifluoroethyl N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate

C21H22ClF3N4O6 — CID 171640344

About 2,2,2-trifluoroethyl N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate

2,2,2-trifluoroethyl N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 171640344) has the molecular formula C21H22ClF3N4O6 and a molecular weight of 518.88 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate
• PubChem CID: 171640344
• Molecular Formula: C21H22ClF3N4O6
• Molecular Weight: 518.88 g/mol
• Exact Mass: 518.12
• IUPAC Name: 2,2,2-trifluoroethyl N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate
• SMILES: O=C(Nc1ccc(Cl)cc1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1)OCC(F)(F)F
• InChI: InChI=1S/C21H22ClF3N4O6/c22-11-1-4-14(29-20(34)35-9-21(23,24)25)13(8-11)18(32)28-15(7-10-5-6-26-17(10)31)16(30)19(33)27-12-2-3-12/h1,4,8,10,12,15H,2-3,5-7,9H2,(H,26,31)(H,27,33)(H,28,32)(H,29,34)/t10-,15-/m0/s1
• InChIKey: XWESJOUBCNKIBT-BONVTDFDSA-N
• XLogP: 1.92
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.88
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate?

The IUPAC name of 2,2,2-trifluoroethyl N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate (CID 171640344) is 2,2,2-trifluoroethyl N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate.

What is the SMILES notation for 2,2,2-trifluoroethyl N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate?

The canonical SMILES for 2,2,2-trifluoroethyl N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate is O=C(Nc1ccc(Cl)cc1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1)OCC(F)(F)F.

What is the InChIKey of 2,2,2-trifluoroethyl N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate?

The InChIKey is XWESJOUBCNKIBT-BONVTDFDSA-N. The full InChI is InChI=1S/C21H22ClF3N4O6/c22-11-1-4-14(29-20(34)35-9-21(23,24)25)13(8-11)18(32)28-15(7-10-5-6-26-17(10)31)16(30)19(33)27-12-2-3-12/h1,4,8,10,12,15H,2-3,5-7,9H2,(H,26,31)(H,27,33)(H,28,32)(H,29,34)/t10-,15-/m0/s1.

What are the key properties of 2,2,2-trifluoroethyl N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate?

2,2,2-trifluoroethyl N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 518.88 g/mol, XLogP of 1.92, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 171640344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).