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

C17H22F3N5 — CID 2813098

IUPAC1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCCc1nc(CN2CCN(c3cc(C(F)(F)F)ccn3)CC2)c(C)[nH]1
InChIInChI=1S/C17H22F3N5/c1-3-15-22-12(2)14(23-15)11-24-6-8-25(9-7-24)16-10-13(4-5-21-16)17(18,19)20/h4-5,10H,3,6-9,11H2,1-2H3,(H,22,23)
InChIKeyPJNIZAZDWHCMSB-UHFFFAOYSA-N
MW353.39 g/mol
LogP3.02
Rot. Bonds4

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

1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 2813098) has the molecular formula C17H22F3N5 and a molecular weight of 353.39 g/mol. Its IUPAC name is 1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID2813098
Molecular FormulaC17H22F3N5
Molecular Weight353.39 g/mol
Exact Mass353.18
IUPAC Name1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCCc1nc(CN2CCN(c3cc(C(F)(F)F)ccn3)CC2)c(C)[nH]1
InChIInChI=1S/C17H22F3N5/c1-3-15-22-12(2)14(23-15)11-24-6-8-25(9-7-24)16-10-13(4-5-21-16)17(18,19)20/h4-5,10H,3,6-9,11H2,1-2H3,(H,22,23)
InChIKeyPJNIZAZDWHCMSB-UHFFFAOYSA-N
XLogP3.02
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine (CID 2813098) is 1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine is CCc1nc(CN2CCN(c3cc(C(F)(F)F)ccn3)CC2)c(C)[nH]1.
What is the InChIKey of 1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is PJNIZAZDWHCMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5/c1-3-15-22-12(2)14(23-15)11-24-6-8-25(9-7-24)16-10-13(4-5-21-16)17(18,19)20/h4-5,10H,3,6-9,11H2,1-2H3,(H,22,23).
What are the key properties of 1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine?
1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 353.39 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 2813098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).