1-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine

C21H19F6N5 — CID 11503424

IUPAC1-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCc1[nH]c(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F6N5/c1-13-17(14-4-6-15(7-5-14)20(22,23)24)30-19(29-13)32-11-9-31(10-12-32)18-16(21(25,26)27)3-2-8-28-18/h2-8H,9-12H2,1H3,(H,29,30)
InChIKeyIUPFDVMGTMCZRO-UHFFFAOYSA-N
MW455.41 g/mol
LogP5.14
Rot. Bonds3

About 1-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine

1-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 11503424) has the molecular formula C21H19F6N5 and a molecular weight of 455.41 g/mol. Its IUPAC name is 1-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID11503424
Molecular FormulaC21H19F6N5
Molecular Weight455.41 g/mol
Exact Mass455.15
IUPAC Name1-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCc1[nH]c(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F6N5/c1-13-17(14-4-6-15(7-5-14)20(22,23)24)30-19(29-13)32-11-9-31(10-12-32)18-16(21(25,26)27)3-2-8-28-18/h2-8H,9-12H2,1H3,(H,29,30)
InChIKeyIUPFDVMGTMCZRO-UHFFFAOYSA-N
XLogP5.14
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.41
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine (CID 11503424) is 1-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine is Cc1[nH]c(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is IUPFDVMGTMCZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N5/c1-13-17(14-4-6-15(7-5-14)20(22,23)24)30-19(29-13)32-11-9-31(10-12-32)18-16(21(25,26)27)3-2-8-28-18/h2-8H,9-12H2,1H3,(H,29,30).
What are the key properties of 1-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
1-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 455.41 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 11503424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).