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

C24H20F6N6 — CID 11519041

IUPAC4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline
SMILESNc1ccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)cc1
InChIInChI=1S/C24H20F6N6/c25-23(26,27)15-12-17(14-3-5-16(31)6-4-14)20-19(13-15)33-22(34-20)36-10-8-35(9-11-36)21-18(24(28,29)30)2-1-7-32-21/h1-7,12-13H,8-11,31H2,(H,33,34)
InChIKeyJNTGBUJJXLSOMJ-UHFFFAOYSA-N
MW506.45 g/mol
LogP5.57
Rot. Bonds3

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

4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline (PubChem CID 11519041) has the molecular formula C24H20F6N6 and a molecular weight of 506.45 g/mol. Its IUPAC name is 4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline.

Molecular Properties

Compound Name4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline
PubChem CID11519041
Molecular FormulaC24H20F6N6
Molecular Weight506.45 g/mol
Exact Mass506.17
IUPAC Name4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline
SMILESNc1ccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)cc1
InChIInChI=1S/C24H20F6N6/c25-23(26,27)15-12-17(14-3-5-16(31)6-4-14)20-19(13-15)33-22(34-20)36-10-8-35(9-11-36)21-18(24(28,29)30)2-1-7-32-21/h1-7,12-13H,8-11,31H2,(H,33,34)
InChIKeyJNTGBUJJXLSOMJ-UHFFFAOYSA-N
XLogP5.57
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.45
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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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]aniline?
The IUPAC name of 4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline (CID 11519041) is 4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline.
What is the SMILES notation for 4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline?
The canonical SMILES for 4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline is Nc1ccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)cc1.
What is the InChIKey of 4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline?
The InChIKey is JNTGBUJJXLSOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N6/c25-23(26,27)15-12-17(14-3-5-16(31)6-4-14)20-19(13-15)33-22(34-20)36-10-8-35(9-11-36)21-18(24(28,29)30)2-1-7-32-21/h1-7,12-13H,8-11,31H2,(H,33,34).
What are the key properties of 4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline?
4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline has a molecular weight of 506.45 g/mol, XLogP of 5.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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]aniline is sourced from PubChem (CID 11519041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).