3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylate

C28H29F3N6O7S — CID 86604369

IUPAC3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylate
SMILESC[C@](O)(CN1CCN(C(=O)OCC=Cc2ccc(C(F)(F)F)cc2)CC1)Cn1cc([N+](=O)[O-])nc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H29F3N6O7S/c1-27(39,19-35-17-24(37(42)43)32-25(35)45-23-10-8-22(9-11-23)36(40)41)18-33-12-14-34(15-13-33)26(38)44-16-2-3-20-4-6-21(7-5-20)28(29,30)31/h2-11,17,39H,12-16,18-19H2,1H3/t27-/m0/s1
InChIKeyRNOBLIFKQNFJQP-MHZLTWQESA-N
MW650.64 g/mol
LogP5.09
Rot. Bonds11

About 3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylate

3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylate (PubChem CID 86604369) has the molecular formula C28H29F3N6O7S and a molecular weight of 650.64 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylate
PubChem CID86604369
Molecular FormulaC28H29F3N6O7S
Molecular Weight650.64 g/mol
Exact Mass650.18
IUPAC Name3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylate
SMILESC[C@](O)(CN1CCN(C(=O)OCC=Cc2ccc(C(F)(F)F)cc2)CC1)Cn1cc([N+](=O)[O-])nc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H29F3N6O7S/c1-27(39,19-35-17-24(37(42)43)32-25(35)45-23-10-8-22(9-11-23)36(40)41)18-33-12-14-34(15-13-33)26(38)44-16-2-3-20-4-6-21(7-5-20)28(29,30)31/h2-11,17,39H,12-16,18-19H2,1H3/t27-/m0/s1
InChIKeyRNOBLIFKQNFJQP-MHZLTWQESA-N
XLogP5.09
TPSA157.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.64
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylate?
The IUPAC name of 3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylate (CID 86604369) is 3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylate.
What is the SMILES notation for 3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylate?
The canonical SMILES for 3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylate is C[C@](O)(CN1CCN(C(=O)OCC=Cc2ccc(C(F)(F)F)cc2)CC1)Cn1cc([N+](=O)[O-])nc1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylate?
The InChIKey is RNOBLIFKQNFJQP-MHZLTWQESA-N. The full InChI is InChI=1S/C28H29F3N6O7S/c1-27(39,19-35-17-24(37(42)43)32-25(35)45-23-10-8-22(9-11-23)36(40)41)18-33-12-14-34(15-13-33)26(38)44-16-2-3-20-4-6-21(7-5-20)28(29,30)31/h2-11,17,39H,12-16,18-19H2,1H3/t27-/m0/s1.
What are the key properties of 3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylate?
3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylate has a molecular weight of 650.64 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 86604369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).