4,6-bis(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole

C19H14F9N5 — CID 11496725

IUPAC4,6-bis(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
SMILESFC(F)(F)c1cc(C(F)(F)F)c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1
InChIInChI=1S/C19H14F9N5/c20-17(21,22)10-8-12(19(26,27)28)14-13(9-10)30-16(31-14)33-6-4-32(5-7-33)15-11(18(23,24)25)2-1-3-29-15/h1-3,8-9H,4-7H2,(H,30,31)
InChIKeyBYXJEHPMAKHHKJ-UHFFFAOYSA-N
MW483.34 g/mol
LogP5.34
Rot. Bonds2

About 4,6-bis(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole

4,6-bis(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole (PubChem CID 11496725) has the molecular formula C19H14F9N5 and a molecular weight of 483.34 g/mol. Its IUPAC name is 4,6-bis(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name4,6-bis(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
PubChem CID11496725
Molecular FormulaC19H14F9N5
Molecular Weight483.34 g/mol
Exact Mass483.11
IUPAC Name4,6-bis(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
SMILESFC(F)(F)c1cc(C(F)(F)F)c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1
InChIInChI=1S/C19H14F9N5/c20-17(21,22)10-8-12(19(26,27)28)14-13(9-10)30-16(31-14)33-6-4-32(5-7-33)15-11(18(23,24)25)2-1-3-29-15/h1-3,8-9H,4-7H2,(H,30,31)
InChIKeyBYXJEHPMAKHHKJ-UHFFFAOYSA-N
XLogP5.34
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.34
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 4,6-bis(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole (CID 11496725) is 4,6-bis(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 4,6-bis(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 4,6-bis(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole is FC(F)(F)c1cc(C(F)(F)F)c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1.
What is the InChIKey of 4,6-bis(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
The InChIKey is BYXJEHPMAKHHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F9N5/c20-17(21,22)10-8-12(19(26,27)28)14-13(9-10)30-16(31-14)33-6-4-32(5-7-33)15-11(18(23,24)25)2-1-3-29-15/h1-3,8-9H,4-7H2,(H,30,31).
What are the key properties of 4,6-bis(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
4,6-bis(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole has a molecular weight of 483.34 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 11496725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).