5-methyl-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-3H-1,2-oxazole

C23H24F3N5O — CID 150022821

IUPAC5-methyl-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-3H-1,2-oxazole
SMILESCC1=CCN(c2ccc3nc(-c4cc(N5CCN(C)CC5)cc(C(F)(F)F)c4)[nH]c3c2)O1
InChIInChI=1S/C23H24F3N5O/c1-15-5-6-31(32-15)18-3-4-20-21(14-18)28-22(27-20)16-11-17(23(24,25)26)13-19(12-16)30-9-7-29(2)8-10-30/h3-5,11-14H,6-10H2,1-2H3,(H,27,28)
InChIKeyDFPNILJNVCJZQT-UHFFFAOYSA-N
MW443.47 g/mol
LogP4.66
Rot. Bonds3

About 5-methyl-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-3H-1,2-oxazole

5-methyl-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-3H-1,2-oxazole (PubChem CID 150022821) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is 5-methyl-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-3H-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-3H-1,2-oxazole
PubChem CID150022821
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC Name5-methyl-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-3H-1,2-oxazole
SMILESCC1=CCN(c2ccc3nc(-c4cc(N5CCN(C)CC5)cc(C(F)(F)F)c4)[nH]c3c2)O1
InChIInChI=1S/C23H24F3N5O/c1-15-5-6-31(32-15)18-3-4-20-21(14-18)28-22(27-20)16-11-17(23(24,25)26)13-19(12-16)30-9-7-29(2)8-10-30/h3-5,11-14H,6-10H2,1-2H3,(H,27,28)
InChIKeyDFPNILJNVCJZQT-UHFFFAOYSA-N
XLogP4.66
TPSA47.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-3H-1,2-oxazole?
The IUPAC name of 5-methyl-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-3H-1,2-oxazole (CID 150022821) is 5-methyl-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-3H-1,2-oxazole.
What is the SMILES notation for 5-methyl-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-3H-1,2-oxazole?
The canonical SMILES for 5-methyl-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-3H-1,2-oxazole is CC1=CCN(c2ccc3nc(-c4cc(N5CCN(C)CC5)cc(C(F)(F)F)c4)[nH]c3c2)O1.
What is the InChIKey of 5-methyl-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-3H-1,2-oxazole?
The InChIKey is DFPNILJNVCJZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O/c1-15-5-6-31(32-15)18-3-4-20-21(14-18)28-22(27-20)16-11-17(23(24,25)26)13-19(12-16)30-9-7-29(2)8-10-30/h3-5,11-14H,6-10H2,1-2H3,(H,27,28).
What are the key properties of 5-methyl-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-3H-1,2-oxazole?
5-methyl-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-3H-1,2-oxazole has a molecular weight of 443.47 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-3H-1,2-oxazole is sourced from PubChem (CID 150022821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).