2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridine

C19H18F3N5O2 — CID 18101780

IUPAC2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(Cc2cn3ccccc3n2)CC1
InChIInChI=1S/C19H18F3N5O2/c20-19(21,22)14-4-5-16(17(11-14)27(28)29)25-9-7-24(8-10-25)12-15-13-26-6-2-1-3-18(26)23-15/h1-6,11,13H,7-10,12H2
InChIKeyWSNBPKMJPYSJER-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.58
Rot. Bonds4

About 2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridine

2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridine (PubChem CID 18101780) has the molecular formula C19H18F3N5O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is 2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
PubChem CID18101780
Molecular FormulaC19H18F3N5O2
Molecular Weight405.38 g/mol
Exact Mass405.14
IUPAC Name2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(Cc2cn3ccccc3n2)CC1
InChIInChI=1S/C19H18F3N5O2/c20-19(21,22)14-4-5-16(17(11-14)27(28)29)25-9-7-24(8-10-25)12-15-13-26-6-2-1-3-18(26)23-15/h1-6,11,13H,7-10,12H2
InChIKeyWSNBPKMJPYSJER-UHFFFAOYSA-N
XLogP3.58
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 18101778
2-[[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 24528669
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 91214291
2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5-phenyl-1,3-oxazole
CID 31479716
6-bromo-2-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 56555408
2-(3-methoxyphenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 55354309
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile
CID 2742058
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422
2-[[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 154830033
1-[(E)-3-chloroprop-2-enyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 78832653

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridine?
The IUPAC name of 2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridine (CID 18101780) is 2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridine?
The canonical SMILES for 2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(Cc2cn3ccccc3n2)CC1.
What is the InChIKey of 2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridine?
The InChIKey is WSNBPKMJPYSJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2/c20-19(21,22)14-4-5-16(17(11-14)27(28)29)25-9-7-24(8-10-25)12-15-13-26-6-2-1-3-18(26)23-15/h1-6,11,13H,7-10,12H2.
What are the key properties of 2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridine?
2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridine has a molecular weight of 405.38 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 18101780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).