4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]morpholine

C22H22F6N6O — CID 10006162

IUPAC4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]morpholine
SMILESFC(F)(F)c1cc(N2CCOCC2)c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1
InChIInChI=1S/C22H22F6N6O/c23-21(24,25)14-12-16-18(17(13-14)32-8-10-35-11-9-32)31-20(30-16)34-6-4-33(5-7-34)19-15(22(26,27)28)2-1-3-29-19/h1-3,12-13H,4-11H2,(H,30,31)
InChIKeyRJVJFUYTSADTFL-UHFFFAOYSA-N
MW500.45 g/mol
LogP4.16
Rot. Bonds3

About 4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]morpholine

4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]morpholine (PubChem CID 10006162) has the molecular formula C22H22F6N6O and a molecular weight of 500.45 g/mol. Its IUPAC name is 4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]morpholine.

Molecular Properties

Compound Name4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]morpholine
PubChem CID10006162
Molecular FormulaC22H22F6N6O
Molecular Weight500.45 g/mol
Exact Mass500.18
IUPAC Name4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]morpholine
SMILESFC(F)(F)c1cc(N2CCOCC2)c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1
InChIInChI=1S/C22H22F6N6O/c23-21(24,25)14-12-16-18(17(13-14)32-8-10-35-11-9-32)31-20(30-16)34-6-4-33(5-7-34)19-15(22(26,27)28)2-1-3-29-19/h1-3,12-13H,4-11H2,(H,30,31)
InChIKeyRJVJFUYTSADTFL-UHFFFAOYSA-N
XLogP4.16
TPSA60.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]morpholine?
The IUPAC name of 4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]morpholine (CID 10006162) is 4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]morpholine.
What is the SMILES notation for 4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]morpholine?
The canonical SMILES for 4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]morpholine is FC(F)(F)c1cc(N2CCOCC2)c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1.
What is the InChIKey of 4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]morpholine?
The InChIKey is RJVJFUYTSADTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N6O/c23-21(24,25)14-12-16-18(17(13-14)32-8-10-35-11-9-32)31-20(30-16)34-6-4-33(5-7-34)19-15(22(26,27)28)2-1-3-29-19/h1-3,12-13H,4-11H2,(H,30,31).
What are the key properties of 4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]morpholine?
4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]morpholine has a molecular weight of 500.45 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]morpholine is sourced from PubChem (CID 10006162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).