(2R)-2-methyl-1-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-yl-2H-benzimidazole

C24H26F3N4+ — CID 170395604

IUPAC(2R)-2-methyl-1-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-yl-2H-benzimidazole
SMILESCc1c(N2c3ccccc3N(C(C)C)[C@H]2C)cc(C(F)(F)F)cc1-[n+]1cccnc1C
InChIInChI=1S/C24H26F3N4/c1-15(2)30-18(5)31(21-10-7-6-9-20(21)30)23-14-19(24(25,26)27)13-22(16(23)3)29-12-8-11-28-17(29)4/h6-15,18H,1-5H3/q+1/t18-/m1/s1
InChIKeyBTHPKVLYEZOUHX-GOSISDBHSA-N
MW427.49 g/mol
LogP5.71
Rot. Bonds3

About (2R)-2-methyl-1-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-yl-2H-benzimidazole

(2R)-2-methyl-1-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-yl-2H-benzimidazole (PubChem CID 170395604) has the molecular formula C24H26F3N4+ and a molecular weight of 427.49 g/mol. Its IUPAC name is (2R)-2-methyl-1-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-yl-2H-benzimidazole.

Molecular Properties

Compound Name(2R)-2-methyl-1-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-yl-2H-benzimidazole
PubChem CID170395604
Molecular FormulaC24H26F3N4+
Molecular Weight427.49 g/mol
Exact Mass427.21
IUPAC Name(2R)-2-methyl-1-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-yl-2H-benzimidazole
SMILESCc1c(N2c3ccccc3N(C(C)C)[C@H]2C)cc(C(F)(F)F)cc1-[n+]1cccnc1C
InChIInChI=1S/C24H26F3N4/c1-15(2)30-18(5)31(21-10-7-6-9-20(21)30)23-14-19(24(25,26)27)13-22(16(23)3)29-12-8-11-28-17(29)4/h6-15,18H,1-5H3/q+1/t18-/m1/s1
InChIKeyBTHPKVLYEZOUHX-GOSISDBHSA-N
XLogP5.71
TPSA23.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.49
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-yl-2H-benzimidazole?
The IUPAC name of (2R)-2-methyl-1-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-yl-2H-benzimidazole (CID 170395604) is (2R)-2-methyl-1-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-yl-2H-benzimidazole.
What is the SMILES notation for (2R)-2-methyl-1-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-yl-2H-benzimidazole?
The canonical SMILES for (2R)-2-methyl-1-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-yl-2H-benzimidazole is Cc1c(N2c3ccccc3N(C(C)C)[C@H]2C)cc(C(F)(F)F)cc1-[n+]1cccnc1C.
What is the InChIKey of (2R)-2-methyl-1-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-yl-2H-benzimidazole?
The InChIKey is BTHPKVLYEZOUHX-GOSISDBHSA-N. The full InChI is InChI=1S/C24H26F3N4/c1-15(2)30-18(5)31(21-10-7-6-9-20(21)30)23-14-19(24(25,26)27)13-22(16(23)3)29-12-8-11-28-17(29)4/h6-15,18H,1-5H3/q+1/t18-/m1/s1.
What are the key properties of (2R)-2-methyl-1-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-yl-2H-benzimidazole?
(2R)-2-methyl-1-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-yl-2H-benzimidazole has a molecular weight of 427.49 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-yl-2H-benzimidazole is sourced from PubChem (CID 170395604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).