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

C20H20ClF3N4 — CID 46225584

IUPAC2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylbenzimidazole
SMILESCn1c(CN2CCC(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ccccc21
InChIInChI=1S/C20H20ClF3N4/c1-27-17-5-3-2-4-16(17)26-18(27)12-28-8-6-13(7-9-28)19-15(21)10-14(11-25-19)20(22,23)24/h2-5,10-11,13H,6-9,12H2,1H3
InChIKeyOTTSZTXIWXPOIL-UHFFFAOYSA-N
MW408.86 g/mol
LogP5.02
Rot. Bonds3

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

2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylbenzimidazole (PubChem CID 46225584) has the molecular formula C20H20ClF3N4 and a molecular weight of 408.86 g/mol. Its IUPAC name is 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylbenzimidazole
PubChem CID46225584
Molecular FormulaC20H20ClF3N4
Molecular Weight408.86 g/mol
Exact Mass408.13
IUPAC Name2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylbenzimidazole
SMILESCn1c(CN2CCC(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ccccc21
InChIInChI=1S/C20H20ClF3N4/c1-27-17-5-3-2-4-16(17)26-18(27)12-28-8-6-13(7-9-28)19-15(21)10-14(11-25-19)20(22,23)24/h2-5,10-11,13H,6-9,12H2,1H3
InChIKeyOTTSZTXIWXPOIL-UHFFFAOYSA-N
XLogP5.02
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.86
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylbenzimidazole?
The IUPAC name of 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylbenzimidazole (CID 46225584) is 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylbenzimidazole?
The canonical SMILES for 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylbenzimidazole is Cn1c(CN2CCC(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ccccc21.
What is the InChIKey of 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylbenzimidazole?
The InChIKey is OTTSZTXIWXPOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N4/c1-27-17-5-3-2-4-16(17)26-18(27)12-28-8-6-13(7-9-28)19-15(21)10-14(11-25-19)20(22,23)24/h2-5,10-11,13H,6-9,12H2,1H3.
What are the key properties of 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylbenzimidazole?
2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylbenzimidazole has a molecular weight of 408.86 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylbenzimidazole is sourced from PubChem (CID 46225584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).