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

C19H18ClF4N5 — CID 46225408

IUPAC2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-fluoro-1-methylbenzimidazole
SMILESCn1c(CN2CCN(c3nc(Cl)ccc3C(F)(F)F)CC2)nc2cc(F)ccc21
InChIInChI=1S/C19H18ClF4N5/c1-27-15-4-2-12(21)10-14(15)25-17(27)11-28-6-8-29(9-7-28)18-13(19(22,23)24)3-5-16(20)26-18/h2-5,10H,6-9,11H2,1H3
InChIKeyXNHMKZFHSKOQKR-UHFFFAOYSA-N
MW427.83 g/mol
LogP4.10
Rot. Bonds3

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

2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-fluoro-1-methylbenzimidazole (PubChem CID 46225408) has the molecular formula C19H18ClF4N5 and a molecular weight of 427.83 g/mol. Its IUPAC name is 2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-fluoro-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-fluoro-1-methylbenzimidazole
PubChem CID46225408
Molecular FormulaC19H18ClF4N5
Molecular Weight427.83 g/mol
Exact Mass427.12
IUPAC Name2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-fluoro-1-methylbenzimidazole
SMILESCn1c(CN2CCN(c3nc(Cl)ccc3C(F)(F)F)CC2)nc2cc(F)ccc21
InChIInChI=1S/C19H18ClF4N5/c1-27-15-4-2-12(21)10-14(15)25-17(27)11-28-6-8-29(9-7-28)18-13(19(22,23)24)3-5-16(20)26-18/h2-5,10H,6-9,11H2,1H3
InChIKeyXNHMKZFHSKOQKR-UHFFFAOYSA-N
XLogP4.10
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.83
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-fluoro-1-methylbenzimidazole?
The IUPAC name of 2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-fluoro-1-methylbenzimidazole (CID 46225408) is 2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-fluoro-1-methylbenzimidazole.
What is the SMILES notation for 2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-fluoro-1-methylbenzimidazole?
The canonical SMILES for 2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-fluoro-1-methylbenzimidazole is Cn1c(CN2CCN(c3nc(Cl)ccc3C(F)(F)F)CC2)nc2cc(F)ccc21.
What is the InChIKey of 2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-fluoro-1-methylbenzimidazole?
The InChIKey is XNHMKZFHSKOQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF4N5/c1-27-15-4-2-12(21)10-14(15)25-17(27)11-28-6-8-29(9-7-28)18-13(19(22,23)24)3-5-16(20)26-18/h2-5,10H,6-9,11H2,1H3.
What are the key properties of 2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-fluoro-1-methylbenzimidazole?
2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-fluoro-1-methylbenzimidazole has a molecular weight of 427.83 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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-fluoro-1-methylbenzimidazole is sourced from PubChem (CID 46225408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).