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

C23H16Cl2F5N5 — CID 10256374

IUPAC2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole
SMILESFc1ccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncc(Cl)cc5Cl)CC4)nc23)cc1F
InChIInChI=1S/C23H16Cl2F5N5/c24-14-10-16(25)21(31-11-14)34-3-5-35(6-4-34)22-32-19-9-13(23(28,29)30)8-15(20(19)33-22)12-1-2-17(26)18(27)7-12/h1-2,7-11H,3-6H2,(H,32,33)
InChIKeyUMCUNJSDJISIOV-UHFFFAOYSA-N
MW528.31 g/mol
LogP6.56
Rot. Bonds3

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

2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 10256374) has the molecular formula C23H16Cl2F5N5 and a molecular weight of 528.31 g/mol. Its IUPAC name is 2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID10256374
Molecular FormulaC23H16Cl2F5N5
Molecular Weight528.31 g/mol
Exact Mass527.07
IUPAC Name2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole
SMILESFc1ccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncc(Cl)cc5Cl)CC4)nc23)cc1F
InChIInChI=1S/C23H16Cl2F5N5/c24-14-10-16(25)21(31-11-14)34-3-5-35(6-4-34)22-32-19-9-13(23(28,29)30)8-15(20(19)33-22)12-1-2-17(26)18(27)7-12/h1-2,7-11H,3-6H2,(H,32,33)
InChIKeyUMCUNJSDJISIOV-UHFFFAOYSA-N
XLogP6.56
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.31
LogP ≤ 56.56
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]-4-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole (CID 10256374) is 2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole is Fc1ccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncc(Cl)cc5Cl)CC4)nc23)cc1F.
What is the InChIKey of 2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is UMCUNJSDJISIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F5N5/c24-14-10-16(25)21(31-11-14)34-3-5-35(6-4-34)22-32-19-9-13(23(28,29)30)8-15(20(19)33-22)12-1-2-17(26)18(27)7-12/h1-2,7-11H,3-6H2,(H,32,33).
What are the key properties of 2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole?
2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 528.31 g/mol, XLogP of 6.56, 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]-4-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 10256374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).