(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazin-1-yl]propan-2-ol

C19H22ClF3N6O4 — CID 87852211

IUPAC(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazin-1-yl]propan-2-ol
SMILESC[C@](O)(CN1CCN(/N=C/c2ccc(OC(F)(F)F)cc2)CC1)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C19H22ClF3N6O4/c1-18(30,13-27-11-16(29(31)32)25-17(27)20)12-26-6-8-28(9-7-26)24-10-14-2-4-15(5-3-14)33-19(21,22)23/h2-5,10-11,30H,6-9,12-13H2,1H3/b24-10+/t18-/m0/s1
InChIKeyBAOQOHUFVZVCMI-KNQBZKNYSA-N
MW490.87 g/mol
LogP2.75
Rot. Bonds8

About (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazin-1-yl]propan-2-ol

(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazin-1-yl]propan-2-ol (PubChem CID 87852211) has the molecular formula C19H22ClF3N6O4 and a molecular weight of 490.87 g/mol. Its IUPAC name is (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazin-1-yl]propan-2-ol
PubChem CID87852211
Molecular FormulaC19H22ClF3N6O4
Molecular Weight490.87 g/mol
Exact Mass490.13
IUPAC Name(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazin-1-yl]propan-2-ol
SMILESC[C@](O)(CN1CCN(/N=C/c2ccc(OC(F)(F)F)cc2)CC1)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C19H22ClF3N6O4/c1-18(30,13-27-11-16(29(31)32)25-17(27)20)12-26-6-8-28(9-7-26)24-10-14-2-4-15(5-3-14)33-19(21,22)23/h2-5,10-11,30H,6-9,12-13H2,1H3/b24-10+/t18-/m0/s1
InChIKeyBAOQOHUFVZVCMI-KNQBZKNYSA-N
XLogP2.75
TPSA109.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.87
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazin-1-yl]propan-2-ol (CID 87852211) is (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazin-1-yl]propan-2-ol is C[C@](O)(CN1CCN(/N=C/c2ccc(OC(F)(F)F)cc2)CC1)Cn1cc([N+](=O)[O-])nc1Cl.
What is the InChIKey of (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazin-1-yl]propan-2-ol?
The InChIKey is BAOQOHUFVZVCMI-KNQBZKNYSA-N. The full InChI is InChI=1S/C19H22ClF3N6O4/c1-18(30,13-27-11-16(29(31)32)25-17(27)20)12-26-6-8-28(9-7-26)24-10-14-2-4-15(5-3-14)33-19(21,22)23/h2-5,10-11,30H,6-9,12-13H2,1H3/b24-10+/t18-/m0/s1.
What are the key properties of (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazin-1-yl]propan-2-ol?
(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazin-1-yl]propan-2-ol has a molecular weight of 490.87 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 87852211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).