1-(3-methyl-5-nitroimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine

C16H18F3N5O3 — CID 34059892

IUPAC1-(3-methyl-5-nitroimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESCn1cnc([N+](=O)[O-])c1N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H18F3N5O3/c1-21-11-20-14(24(25)26)15(21)23-8-6-22(7-9-23)10-12-2-4-13(5-3-12)27-16(17,18)19/h2-5,11H,6-10H2,1H3
InChIKeyGWOMOWKSFCVWSF-UHFFFAOYSA-N
MW385.35 g/mol
LogP2.55
Rot. Bonds5

About 1-(3-methyl-5-nitroimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine

1-(3-methyl-5-nitroimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine (PubChem CID 34059892) has the molecular formula C16H18F3N5O3 and a molecular weight of 385.35 g/mol. Its IUPAC name is 1-(3-methyl-5-nitroimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-(3-methyl-5-nitroimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
PubChem CID34059892
Molecular FormulaC16H18F3N5O3
Molecular Weight385.35 g/mol
Exact Mass385.14
IUPAC Name1-(3-methyl-5-nitroimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESCn1cnc([N+](=O)[O-])c1N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H18F3N5O3/c1-21-11-20-14(24(25)26)15(21)23-8-6-22(7-9-23)10-12-2-4-13(5-3-12)27-16(17,18)19/h2-5,11H,6-10H2,1H3
InChIKeyGWOMOWKSFCVWSF-UHFFFAOYSA-N
XLogP2.55
TPSA76.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-(3-methyl-5-nitroimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The IUPAC name of 1-(3-methyl-5-nitroimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine (CID 34059892) is 1-(3-methyl-5-nitroimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine.
What is the SMILES notation for 1-(3-methyl-5-nitroimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The canonical SMILES for 1-(3-methyl-5-nitroimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine is Cn1cnc([N+](=O)[O-])c1N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-(3-methyl-5-nitroimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The InChIKey is GWOMOWKSFCVWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O3/c1-21-11-20-14(24(25)26)15(21)23-8-6-22(7-9-23)10-12-2-4-13(5-3-12)27-16(17,18)19/h2-5,11H,6-10H2,1H3.
What are the key properties of 1-(3-methyl-5-nitroimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine?
1-(3-methyl-5-nitroimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine has a molecular weight of 385.35 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-5-nitroimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine is sourced from PubChem (CID 34059892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).