methyl 5-bromo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-4-carboxylate

C15H15BrF3N5O2 — CID 58625859

IUPACmethyl 5-bromo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CCN(c3ncccc3C(F)(F)F)CC2)[nH]c1Br
InChIInChI=1S/C15H15BrF3N5O2/c1-26-13(25)10-11(16)22-14(21-10)24-7-5-23(6-8-24)12-9(15(17,18)19)3-2-4-20-12/h2-4H,5-8H2,1H3,(H,21,22)
InChIKeyQTTSYOIFMNTEED-UHFFFAOYSA-N
MW434.22 g/mol
LogP2.70
Rot. Bonds3

About methyl 5-bromo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-4-carboxylate

methyl 5-bromo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-4-carboxylate (PubChem CID 58625859) has the molecular formula C15H15BrF3N5O2 and a molecular weight of 434.22 g/mol. Its IUPAC name is methyl 5-bromo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-4-carboxylate
PubChem CID58625859
Molecular FormulaC15H15BrF3N5O2
Molecular Weight434.22 g/mol
Exact Mass433.04
IUPAC Namemethyl 5-bromo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CCN(c3ncccc3C(F)(F)F)CC2)[nH]c1Br
InChIInChI=1S/C15H15BrF3N5O2/c1-26-13(25)10-11(16)22-14(21-10)24-7-5-23(6-8-24)12-9(15(17,18)19)3-2-4-20-12/h2-4H,5-8H2,1H3,(H,21,22)
InChIKeyQTTSYOIFMNTEED-UHFFFAOYSA-N
XLogP2.70
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.22
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole;hydrochloride
CID 11661246
2-methyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 2781743
2,2,2-trifluoroacetic acid;6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
CID 11714486
2,2,2-trifluoroacetic acid;1-[5-[4-(trifluoromethyl)phenyl]-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
CID 11707388
N-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 47174519
4-nitro-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
CID 10072934
methyl 3-[2-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134634494
(3R)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 94918055
4-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]azepan-4-ol
CID 107407458
(5-methylsulfonyl-1H-indol-2-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 3378889
1-(3-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
CID 154829029
2-(4-fluorophenoxy)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78898955

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-4-carboxylate?
The IUPAC name of methyl 5-bromo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-4-carboxylate (CID 58625859) is methyl 5-bromo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-4-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-4-carboxylate is COC(=O)c1nc(N2CCN(c3ncccc3C(F)(F)F)CC2)[nH]c1Br.
What is the InChIKey of methyl 5-bromo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-4-carboxylate?
The InChIKey is QTTSYOIFMNTEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF3N5O2/c1-26-13(25)10-11(16)22-14(21-10)24-7-5-23(6-8-24)12-9(15(17,18)19)3-2-4-20-12/h2-4H,5-8H2,1H3,(H,21,22).
What are the key properties of methyl 5-bromo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-4-carboxylate?
methyl 5-bromo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-4-carboxylate has a molecular weight of 434.22 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-4-carboxylate is sourced from PubChem (CID 58625859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).