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

C19H19ClF3N5 — CID 46190877

IUPAC2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylbenzimidazole
SMILESCn1c(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ccccc21
InChIInChI=1S/C19H19ClF3N5/c1-26-16-5-3-2-4-15(16)25-17(26)12-27-6-8-28(9-7-27)18-14(20)10-13(11-24-18)19(21,22)23/h2-5,10-11H,6-9,12H2,1H3
InChIKeyBQOUGDGGUWVLTD-UHFFFAOYSA-N
MW409.84 g/mol
LogP3.96
Rot. Bonds3

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

2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylbenzimidazole (PubChem CID 46190877) has the molecular formula C19H19ClF3N5 and a molecular weight of 409.84 g/mol. Its IUPAC name is 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylbenzimidazole
PubChem CID46190877
Molecular FormulaC19H19ClF3N5
Molecular Weight409.84 g/mol
Exact Mass409.13
IUPAC Name2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylbenzimidazole
SMILESCn1c(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ccccc21
InChIInChI=1S/C19H19ClF3N5/c1-26-16-5-3-2-4-15(16)25-17(26)12-27-6-8-28(9-7-27)18-14(20)10-13(11-24-18)19(21,22)23/h2-5,10-11H,6-9,12H2,1H3
InChIKeyBQOUGDGGUWVLTD-UHFFFAOYSA-N
XLogP3.96
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.84
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylbenzimidazole?
The IUPAC name of 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylbenzimidazole (CID 46190877) is 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylbenzimidazole?
The canonical SMILES for 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylbenzimidazole is Cn1c(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ccccc21.
What is the InChIKey of 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylbenzimidazole?
The InChIKey is BQOUGDGGUWVLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N5/c1-26-16-5-3-2-4-15(16)25-17(26)12-27-6-8-28(9-7-27)18-14(20)10-13(11-24-18)19(21,22)23/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylbenzimidazole?
2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylbenzimidazole has a molecular weight of 409.84 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylbenzimidazole is sourced from PubChem (CID 46190877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).