N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)bicyclo[2.1.1]hexane-1-carboxamide

C25H28ClF3N4O5 — CID 171640242

About N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)bicyclo[2.1.1]hexane-1-carboxamide

N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)bicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 171640242) has the molecular formula C25H28ClF3N4O5 and a molecular weight of 556.97 g/mol. Its IUPAC name is N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)bicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)bicyclo[2.1.1]hexane-1-carboxamide
• PubChem CID: 171640242
• Molecular Formula: C25H28ClF3N4O5
• Molecular Weight: 556.97 g/mol
• Exact Mass: 556.17
• IUPAC Name: N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)bicyclo[2.1.1]hexane-1-carboxamide
• SMILES: CNC(=O)C(=O)[C@H](C[C@@H]1C[C@@H](C)NC1=O)NC(=O)c1cc(Cl)ccc1NC(=O)C12CC(C1)C(C(F)(F)F)C2
• InChI: InChI=1S/C25H28ClF3N4O5/c1-11-5-12(20(35)31-11)6-18(19(34)22(37)30-2)32-21(36)15-7-14(26)3-4-17(15)33-23(38)24-8-13(9-24)16(10-24)25(27,28)29/h3-4,7,11-13,16,18H,5-6,8-10H2,1-2H3,(H,30,37)(H,31,35)(H,32,36)(H,33,38)/t11-,12+,13?,16?,18+,24?/m1/s1
• InChIKey: ZNZSIDBHPHITHZ-FHRWWDIJSA-N
• XLogP: 2.59
• TPSA: 133.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.97
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)bicyclo[2.1.1]hexane-1-carboxamide?

The IUPAC name of N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)bicyclo[2.1.1]hexane-1-carboxamide (CID 171640242) is N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)bicyclo[2.1.1]hexane-1-carboxamide.

What is the SMILES notation for N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)bicyclo[2.1.1]hexane-1-carboxamide?

The canonical SMILES for N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)bicyclo[2.1.1]hexane-1-carboxamide is CNC(=O)C(=O)[C@H](C[C@@H]1C[C@@H](C)NC1=O)NC(=O)c1cc(Cl)ccc1NC(=O)C12CC(C1)C(C(F)(F)F)C2.

What is the InChIKey of N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)bicyclo[2.1.1]hexane-1-carboxamide?

The InChIKey is ZNZSIDBHPHITHZ-FHRWWDIJSA-N. The full InChI is InChI=1S/C25H28ClF3N4O5/c1-11-5-12(20(35)31-11)6-18(19(34)22(37)30-2)32-21(36)15-7-14(26)3-4-17(15)33-23(38)24-8-13(9-24)16(10-24)25(27,28)29/h3-4,7,11-13,16,18H,5-6,8-10H2,1-2H3,(H,30,37)(H,31,35)(H,32,36)(H,33,38)/t11-,12+,13?,16?,18+,24?/m1/s1.

What are the key properties of N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)bicyclo[2.1.1]hexane-1-carboxamide?

N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)bicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 556.97 g/mol, XLogP of 2.59, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)bicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 171640242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).