2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-methoxy-1-methylbenzimidazole

C20H21ClF3N5O — CID 46225385

IUPAC2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-methoxy-1-methylbenzimidazole
SMILESCOc1ccc2c(c1)nc(CN1CCN(c3nc(Cl)ccc3C(F)(F)F)CC1)n2C
InChIInChI=1S/C20H21ClF3N5O/c1-27-16-5-3-13(30-2)11-15(16)25-18(27)12-28-7-9-29(10-8-28)19-14(20(22,23)24)4-6-17(21)26-19/h3-6,11H,7-10,12H2,1-2H3
InChIKeyLZJFIUTYVJDGLJ-UHFFFAOYSA-N
MW439.87 g/mol
LogP3.97
Rot. Bonds4

About 2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-methoxy-1-methylbenzimidazole

2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-methoxy-1-methylbenzimidazole (PubChem CID 46225385) has the molecular formula C20H21ClF3N5O and a molecular weight of 439.87 g/mol. Its IUPAC name is 2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-methoxy-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-methoxy-1-methylbenzimidazole
PubChem CID46225385
Molecular FormulaC20H21ClF3N5O
Molecular Weight439.87 g/mol
Exact Mass439.14
IUPAC Name2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-methoxy-1-methylbenzimidazole
SMILESCOc1ccc2c(c1)nc(CN1CCN(c3nc(Cl)ccc3C(F)(F)F)CC1)n2C
InChIInChI=1S/C20H21ClF3N5O/c1-27-16-5-3-13(30-2)11-15(16)25-18(27)12-28-7-9-29(10-8-28)19-14(20(22,23)24)4-6-17(21)26-19/h3-6,11H,7-10,12H2,1-2H3
InChIKeyLZJFIUTYVJDGLJ-UHFFFAOYSA-N
XLogP3.97
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-methoxy-1-methylbenzimidazole?
The IUPAC name of 2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-methoxy-1-methylbenzimidazole (CID 46225385) is 2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-methoxy-1-methylbenzimidazole.
What is the SMILES notation for 2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-methoxy-1-methylbenzimidazole?
The canonical SMILES for 2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-methoxy-1-methylbenzimidazole is COc1ccc2c(c1)nc(CN1CCN(c3nc(Cl)ccc3C(F)(F)F)CC1)n2C.
What is the InChIKey of 2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-methoxy-1-methylbenzimidazole?
The InChIKey is LZJFIUTYVJDGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N5O/c1-27-16-5-3-13(30-2)11-15(16)25-18(27)12-28-7-9-29(10-8-28)19-14(20(22,23)24)4-6-17(21)26-19/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of 2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-methoxy-1-methylbenzimidazole?
2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-methoxy-1-methylbenzimidazole has a molecular weight of 439.87 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-methoxy-1-methylbenzimidazole is sourced from PubChem (CID 46225385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).