4-[3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-2-prop-1-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid

C28H28ClF3N6O7S — CID 172996509

About 4-[3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-2-prop-1-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid

4-[3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-2-prop-1-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid (PubChem CID 172996509) has the molecular formula C28H28ClF3N6O7S and a molecular weight of 685.08 g/mol. Its IUPAC name is 4-[3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-2-prop-1-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-2-prop-1-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
• PubChem CID: 172996509
• Molecular Formula: C28H28ClF3N6O7S
• Molecular Weight: 685.08 g/mol
• Exact Mass: 684.14
• IUPAC Name: 4-[3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-2-prop-1-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
• SMILES: CC=CC1C(c2ccc(C(F)(F)F)cc2)N(CC(C)(O)Cn2cc([N+](=O)[O-])nc2Sc2c(Cl)cccc2[N+](=O)[O-])CCN1C(=O)O
• InChI: InChI=1S/C28H28ClF3N6O7S/c1-3-5-20-23(17-8-10-18(11-9-17)28(30,31)32)34(12-13-36(20)26(39)40)15-27(2,41)16-35-14-22(38(44)45)33-25(35)46-24-19(29)6-4-7-21(24)37(42)43/h3-11,14,20,23,41H,12-13,15-16H2,1-2H3,(H,39,40)
• InChIKey: QKUGAZMFSJXAOB-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 168.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.08
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-2-prop-1-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-2-prop-1-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid (CID 172996509) is 4-[3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-2-prop-1-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-2-prop-1-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-2-prop-1-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid is CC=CC1C(c2ccc(C(F)(F)F)cc2)N(CC(C)(O)Cn2cc([N+](=O)[O-])nc2Sc2c(Cl)cccc2[N+](=O)[O-])CCN1C(=O)O.

What is the InChIKey of 4-[3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-2-prop-1-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?

The InChIKey is QKUGAZMFSJXAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N6O7S/c1-3-5-20-23(17-8-10-18(11-9-17)28(30,31)32)34(12-13-36(20)26(39)40)15-27(2,41)16-35-14-22(38(44)45)33-25(35)46-24-19(29)6-4-7-21(24)37(42)43/h3-11,14,20,23,41H,12-13,15-16H2,1-2H3,(H,39,40).

What are the key properties of 4-[3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-2-prop-1-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?

4-[3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-2-prop-1-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid has a molecular weight of 685.08 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-2-prop-1-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 172996509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).