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

C18H21ClF3N5O4 — CID 23080233

IUPAC1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-ol
SMILESCC(O)(CN1CCN(c2ccc(OC(F)(F)F)cc2)CC1)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C18H21ClF3N5O4/c1-17(28,12-26-10-15(27(29)30)23-16(26)19)11-24-6-8-25(9-7-24)13-2-4-14(5-3-13)31-18(20,21)22/h2-5,10,28H,6-9,11-12H2,1H3
InChIKeyPCEZBGODQNERCM-UHFFFAOYSA-N
MW463.84 g/mol
LogP2.92
Rot. Bonds7

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

1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-ol (PubChem CID 23080233) has the molecular formula C18H21ClF3N5O4 and a molecular weight of 463.84 g/mol. Its IUPAC name is 1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-ol
PubChem CID23080233
Molecular FormulaC18H21ClF3N5O4
Molecular Weight463.84 g/mol
Exact Mass463.12
IUPAC Name1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-ol
SMILESCC(O)(CN1CCN(c2ccc(OC(F)(F)F)cc2)CC1)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C18H21ClF3N5O4/c1-17(28,12-26-10-15(27(29)30)23-16(26)19)11-24-6-8-25(9-7-24)13-2-4-14(5-3-13)31-18(20,21)22/h2-5,10,28H,6-9,11-12H2,1H3
InChIKeyPCEZBGODQNERCM-UHFFFAOYSA-N
XLogP2.92
TPSA96.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.84
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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 1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-ol (CID 23080233) is 1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-ol is CC(O)(CN1CCN(c2ccc(OC(F)(F)F)cc2)CC1)Cn1cc([N+](=O)[O-])nc1Cl.
What is the InChIKey of 1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-ol?
The InChIKey is PCEZBGODQNERCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N5O4/c1-17(28,12-26-10-15(27(29)30)23-16(26)19)11-24-6-8-25(9-7-24)13-2-4-14(5-3-13)31-18(20,21)22/h2-5,10,28H,6-9,11-12H2,1H3.
What are the key properties of 1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-ol?
1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-ol has a molecular weight of 463.84 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 23080233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).