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

C20H18ClF3N6 — CID 46225386

IUPAC2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylbenzimidazole-5-carbonitrile
SMILESCn1c(CN2CCN(c3nc(Cl)ccc3C(F)(F)F)CC2)nc2cc(C#N)ccc21
InChIInChI=1S/C20H18ClF3N6/c1-28-16-4-2-13(11-25)10-15(16)26-18(28)12-29-6-8-30(9-7-29)19-14(20(22,23)24)3-5-17(21)27-19/h2-5,10H,6-9,12H2,1H3
InChIKeyQOLLZNUSWOMAQQ-UHFFFAOYSA-N
MW434.85 g/mol
LogP3.83
Rot. Bonds3

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

2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylbenzimidazole-5-carbonitrile (PubChem CID 46225386) has the molecular formula C20H18ClF3N6 and a molecular weight of 434.85 g/mol. Its IUPAC name is 2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylbenzimidazole-5-carbonitrile
PubChem CID46225386
Molecular FormulaC20H18ClF3N6
Molecular Weight434.85 g/mol
Exact Mass434.12
IUPAC Name2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylbenzimidazole-5-carbonitrile
SMILESCn1c(CN2CCN(c3nc(Cl)ccc3C(F)(F)F)CC2)nc2cc(C#N)ccc21
InChIInChI=1S/C20H18ClF3N6/c1-28-16-4-2-13(11-25)10-15(16)26-18(28)12-29-6-8-30(9-7-29)19-14(20(22,23)24)3-5-17(21)27-19/h2-5,10H,6-9,12H2,1H3
InChIKeyQOLLZNUSWOMAQQ-UHFFFAOYSA-N
XLogP3.83
TPSA60.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.85
LogP ≤ 53.83
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]-1-methylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylbenzimidazole-5-carbonitrile (CID 46225386) is 2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylbenzimidazole-5-carbonitrile is Cn1c(CN2CCN(c3nc(Cl)ccc3C(F)(F)F)CC2)nc2cc(C#N)ccc21.
What is the InChIKey of 2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylbenzimidazole-5-carbonitrile?
The InChIKey is QOLLZNUSWOMAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N6/c1-28-16-4-2-13(11-25)10-15(16)26-18(28)12-29-6-8-30(9-7-29)19-14(20(22,23)24)3-5-17(21)27-19/h2-5,10H,6-9,12H2,1H3.
What are the key properties of 2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylbenzimidazole-5-carbonitrile?
2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylbenzimidazole-5-carbonitrile has a molecular weight of 434.85 g/mol, XLogP of 3.83, 3 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]-1-methylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 46225386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).