N-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-isocyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]-2,2,2-trifluoroacetamide

C29H33ClF3N5O6S — CID 176866159

About N-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-isocyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]-2,2,2-trifluoroacetamide

N-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-isocyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 176866159) has the molecular formula C29H33ClF3N5O6S and a molecular weight of 672.13 g/mol. Its IUPAC name is N-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-isocyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-isocyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]-2,2,2-trifluoroacetamide
• PubChem CID: 176866159
• Molecular Formula: C29H33ClF3N5O6S
• Molecular Weight: 672.13 g/mol
• Exact Mass: 671.18
• IUPAC Name: N-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-isocyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]-2,2,2-trifluoroacetamide
• SMILES: [C-]#[N+]c1cc(Cl)cc2c1C[C@H](N(C)C)[C@H]2Oc1ccc(S(=O)(=O)N[C@H]2CCN(CCOCCNC(=O)C(F)(F)F)C2=O)cc1C
• InChI: InChI=1S/C29H33ClF3N5O6S/c1-17-13-19(5-6-25(17)44-26-21-14-18(30)15-23(34-2)20(21)16-24(26)37(3)4)45(41,42)36-22-7-9-38(27(22)39)10-12-43-11-8-35-28(40)29(31,32)33/h5-6,13-15,22,24,26,36H,7-12,16H2,1,3-4H3,(H,35,40)/t22-,24-,26-/m0/s1
• InChIKey: IOQNDEZYPAXSIE-GVUKDKGQSA-N
• XLogP: 3.38
• TPSA: 121.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.13
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-isocyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-isocyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]-2,2,2-trifluoroacetamide (CID 176866159) is N-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-isocyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-isocyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-isocyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]-2,2,2-trifluoroacetamide is [C-]#[N+]c1cc(Cl)cc2c1C[C@H](N(C)C)[C@H]2Oc1ccc(S(=O)(=O)N[C@H]2CCN(CCOCCNC(=O)C(F)(F)F)C2=O)cc1C.

What is the InChIKey of N-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-isocyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]-2,2,2-trifluoroacetamide?

The InChIKey is IOQNDEZYPAXSIE-GVUKDKGQSA-N. The full InChI is InChI=1S/C29H33ClF3N5O6S/c1-17-13-19(5-6-25(17)44-26-21-14-18(30)15-23(34-2)20(21)16-24(26)37(3)4)45(41,42)36-22-7-9-38(27(22)39)10-12-43-11-8-35-28(40)29(31,32)33/h5-6,13-15,22,24,26,36H,7-12,16H2,1,3-4H3,(H,35,40)/t22-,24-,26-/m0/s1.

What are the key properties of N-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-isocyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]-2,2,2-trifluoroacetamide?

N-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-isocyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 672.13 g/mol, XLogP of 3.38, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-isocyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 176866159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).