2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-benzimidazole

C24H17Cl2F6N5 — CID 10053519

IUPAC2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-benzimidazole
SMILESFC(F)(F)c1cccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncc(Cl)cc5Cl)CC4)nc23)c1
InChIInChI=1S/C24H17Cl2F6N5/c25-16-11-18(26)21(33-12-16)36-4-6-37(7-5-36)22-34-19-10-15(24(30,31)32)9-17(20(19)35-22)13-2-1-3-14(8-13)23(27,28)29/h1-3,8-12H,4-7H2,(H,34,35)
InChIKeyGOPIWVGDSCOWAY-UHFFFAOYSA-N
MW560.33 g/mol
LogP7.30
Rot. Bonds3

About 2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-benzimidazole

2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-benzimidazole (PubChem CID 10053519) has the molecular formula C24H17Cl2F6N5 and a molecular weight of 560.33 g/mol. Its IUPAC name is 2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-benzimidazole
PubChem CID10053519
Molecular FormulaC24H17Cl2F6N5
Molecular Weight560.33 g/mol
Exact Mass559.08
IUPAC Name2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-benzimidazole
SMILESFC(F)(F)c1cccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncc(Cl)cc5Cl)CC4)nc23)c1
InChIInChI=1S/C24H17Cl2F6N5/c25-16-11-18(26)21(33-12-16)36-4-6-37(7-5-36)22-34-19-10-15(24(30,31)32)9-17(20(19)35-22)13-2-1-3-14(8-13)23(27,28)29/h1-3,8-12H,4-7H2,(H,34,35)
InChIKeyGOPIWVGDSCOWAY-UHFFFAOYSA-N
XLogP7.30
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.33
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-benzimidazole?
The IUPAC name of 2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-benzimidazole (CID 10053519) is 2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-benzimidazole is FC(F)(F)c1cccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncc(Cl)cc5Cl)CC4)nc23)c1.
What is the InChIKey of 2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-benzimidazole?
The InChIKey is GOPIWVGDSCOWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F6N5/c25-16-11-18(26)21(33-12-16)36-4-6-37(7-5-36)22-34-19-10-15(24(30,31)32)9-17(20(19)35-22)13-2-1-3-14(8-13)23(27,28)29/h1-3,8-12H,4-7H2,(H,34,35).
What are the key properties of 2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-benzimidazole?
2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-benzimidazole has a molecular weight of 560.33 g/mol, XLogP of 7.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-benzimidazole is sourced from PubChem (CID 10053519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).