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

C18H15BrCl2F3N5 — CID 76579026

IUPAC4-bromo-2-[4-(3,5-dichloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESCC1CN(c2ncc(Cl)cc2Cl)CCN1c1nc2c(Br)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C18H15BrCl2F3N5/c1-9-8-28(16-13(21)6-11(20)7-25-16)2-3-29(9)17-26-14-5-10(18(22,23)24)4-12(19)15(14)27-17/h4-7,9H,2-3,8H2,1H3,(H,26,27)
InChIKeyRTWQDRPDRFJIPA-UHFFFAOYSA-N
MW509.16 g/mol
LogP5.76
Rot. Bonds2

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

4-bromo-2-[4-(3,5-dichloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 76579026) has the molecular formula C18H15BrCl2F3N5 and a molecular weight of 509.16 g/mol. Its IUPAC name is 4-bromo-2-[4-(3,5-dichloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name4-bromo-2-[4-(3,5-dichloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID76579026
Molecular FormulaC18H15BrCl2F3N5
Molecular Weight509.16 g/mol
Exact Mass506.98
IUPAC Name4-bromo-2-[4-(3,5-dichloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESCC1CN(c2ncc(Cl)cc2Cl)CCN1c1nc2c(Br)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C18H15BrCl2F3N5/c1-9-8-28(16-13(21)6-11(20)7-25-16)2-3-29(9)17-26-14-5-10(18(22,23)24)4-12(19)15(14)27-17/h4-7,9H,2-3,8H2,1H3,(H,26,27)
InChIKeyRTWQDRPDRFJIPA-UHFFFAOYSA-N
XLogP5.76
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.16
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[4-(3,5-dichloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 4-bromo-2-[4-(3,5-dichloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole (CID 76579026) is 4-bromo-2-[4-(3,5-dichloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 4-bromo-2-[4-(3,5-dichloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 4-bromo-2-[4-(3,5-dichloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole is CC1CN(c2ncc(Cl)cc2Cl)CCN1c1nc2c(Br)cc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 4-bromo-2-[4-(3,5-dichloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is RTWQDRPDRFJIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrCl2F3N5/c1-9-8-28(16-13(21)6-11(20)7-25-16)2-3-29(9)17-26-14-5-10(18(22,23)24)4-12(19)15(14)27-17/h4-7,9H,2-3,8H2,1H3,(H,26,27).
What are the key properties of 4-bromo-2-[4-(3,5-dichloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole?
4-bromo-2-[4-(3,5-dichloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 509.16 g/mol, XLogP of 5.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-(3,5-dichloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 76579026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).