[4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]thiophen-2-yl] carbamate

C22H20F3N5O6S — CID 175182463

About [4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]thiophen-2-yl] carbamate

[4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]thiophen-2-yl] carbamate (PubChem CID 175182463) has the molecular formula C22H20F3N5O6S and a molecular weight of 539.49 g/mol. Its IUPAC name is [4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]thiophen-2-yl] carbamate.

Molecular Properties

• Compound Name: [4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]thiophen-2-yl] carbamate
• PubChem CID: 175182463
• Molecular Formula: C22H20F3N5O6S
• Molecular Weight: 539.49 g/mol
• Exact Mass: 539.11
• IUPAC Name: [4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]thiophen-2-yl] carbamate
• SMILES: CN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc(OC(N)=O)c1C(=O)Nc1ccc(OCC(F)(F)F)nc1
• InChI: InChI=1S/C22H20F3N5O6S/c1-29(2)10-15-17(19(31)28-13-5-8-16(27-9-13)35-11-22(23,24)25)20(36-21(26)32)37-18(15)12-3-6-14(7-4-12)30(33)34/h3-9H,10-11H2,1-2H3,(H2,26,32)(H,28,31)
• InChIKey: SJWKENMNBUMWFR-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 149.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.49
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]thiophen-2-yl] carbamate?

The IUPAC name of [4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]thiophen-2-yl] carbamate (CID 175182463) is [4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]thiophen-2-yl] carbamate.

What is the SMILES notation for [4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]thiophen-2-yl] carbamate?

The canonical SMILES for [4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]thiophen-2-yl] carbamate is CN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc(OC(N)=O)c1C(=O)Nc1ccc(OCC(F)(F)F)nc1.

What is the InChIKey of [4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]thiophen-2-yl] carbamate?

The InChIKey is SJWKENMNBUMWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O6S/c1-29(2)10-15-17(19(31)28-13-5-8-16(27-9-13)35-11-22(23,24)25)20(36-21(26)32)37-18(15)12-3-6-14(7-4-12)30(33)34/h3-9H,10-11H2,1-2H3,(H2,26,32)(H,28,31).

What are the key properties of [4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]thiophen-2-yl] carbamate?

[4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]thiophen-2-yl] carbamate has a molecular weight of 539.49 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]thiophen-2-yl] carbamate is sourced from PubChem (CID 175182463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).