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

C28H28ClF3N6O7S — CID 86604373

IUPAC3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]piperazine-1-carboxylate
SMILESC[C@](O)(CN1CCN(C(=O)OCC=Cc2ccc(C(F)(F)F)cc2)CC1)Cn1cc([N+](=O)[O-])nc1Sc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C28H28ClF3N6O7S/c1-27(40,18-36-16-23(38(43)44)33-25(36)46-24-21(29)5-2-6-22(24)37(41)42)17-34-11-13-35(14-12-34)26(39)45-15-3-4-19-7-9-20(10-8-19)28(30,31)32/h2-10,16,40H,11-15,17-18H2,1H3/t27-/m0/s1
InChIKeyXZXUXOJFNAHNEQ-MHZLTWQESA-N
MW685.08 g/mol
LogP5.74
Rot. Bonds11

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

3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]piperazine-1-carboxylate (PubChem CID 86604373) has the molecular formula C28H28ClF3N6O7S and a molecular weight of 685.08 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]piperazine-1-carboxylate
PubChem CID86604373
Molecular FormulaC28H28ClF3N6O7S
Molecular Weight685.08 g/mol
Exact Mass684.14
IUPAC Name3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]piperazine-1-carboxylate
SMILESC[C@](O)(CN1CCN(C(=O)OCC=Cc2ccc(C(F)(F)F)cc2)CC1)Cn1cc([N+](=O)[O-])nc1Sc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C28H28ClF3N6O7S/c1-27(40,18-36-16-23(38(43)44)33-25(36)46-24-21(29)5-2-6-22(24)37(41)42)17-34-11-13-35(14-12-34)26(39)45-15-3-4-19-7-9-20(10-8-19)28(30,31)32/h2-10,16,40H,11-15,17-18H2,1H3/t27-/m0/s1
InChIKeyXZXUXOJFNAHNEQ-MHZLTWQESA-N
XLogP5.74
TPSA157.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.08
LogP ≤ 55.74
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]piperazine-1-carboxylate?
The IUPAC name of 3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]piperazine-1-carboxylate (CID 86604373) is 3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]piperazine-1-carboxylate.
What is the SMILES notation for 3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]piperazine-1-carboxylate?
The canonical SMILES for 3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]piperazine-1-carboxylate is C[C@](O)(CN1CCN(C(=O)OCC=Cc2ccc(C(F)(F)F)cc2)CC1)Cn1cc([N+](=O)[O-])nc1Sc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]piperazine-1-carboxylate?
The InChIKey is XZXUXOJFNAHNEQ-MHZLTWQESA-N. The full InChI is InChI=1S/C28H28ClF3N6O7S/c1-27(40,18-36-16-23(38(43)44)33-25(36)46-24-21(29)5-2-6-22(24)37(41)42)17-34-11-13-35(14-12-34)26(39)45-15-3-4-19-7-9-20(10-8-19)28(30,31)32/h2-10,16,40H,11-15,17-18H2,1H3/t27-/m0/s1.
What are the key properties of 3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]piperazine-1-carboxylate?
3-[4-(trifluoromethyl)phenyl]prop-2-enyl 4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]piperazine-1-carboxylate has a molecular weight of 685.08 g/mol, XLogP of 5.74, 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)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]piperazine-1-carboxylate is sourced from PubChem (CID 86604373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).