methyl 6-methylsulfonyl-2-[2-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-1H-benzimidazole-5-carboxylate

C19H20F3N5O4S — CID 162545443

IUPACmethyl 6-methylsulfonyl-2-[2-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(C(Nc3nccc(C(F)(F)F)n3)C(C)C)[nH]c2cc1S(C)(=O)=O
InChIInChI=1S/C19H20F3N5O4S/c1-9(2)15(27-18-23-6-5-14(26-18)19(20,21)22)16-24-11-7-10(17(28)31-3)13(32(4,29)30)8-12(11)25-16/h5-9,15H,1-4H3,(H,24,25)(H,23,26,27)
InChIKeySDQNFZXMLCPSBU-UHFFFAOYSA-N
MW471.46 g/mol
LogP3.37
Rot. Bonds6

About methyl 6-methylsulfonyl-2-[2-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-1H-benzimidazole-5-carboxylate

methyl 6-methylsulfonyl-2-[2-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-1H-benzimidazole-5-carboxylate (PubChem CID 162545443) has the molecular formula C19H20F3N5O4S and a molecular weight of 471.46 g/mol. Its IUPAC name is methyl 6-methylsulfonyl-2-[2-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-1H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methylsulfonyl-2-[2-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-1H-benzimidazole-5-carboxylate
PubChem CID162545443
Molecular FormulaC19H20F3N5O4S
Molecular Weight471.46 g/mol
Exact Mass471.12
IUPAC Namemethyl 6-methylsulfonyl-2-[2-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(C(Nc3nccc(C(F)(F)F)n3)C(C)C)[nH]c2cc1S(C)(=O)=O
InChIInChI=1S/C19H20F3N5O4S/c1-9(2)15(27-18-23-6-5-14(26-18)19(20,21)22)16-24-11-7-10(17(28)31-3)13(32(4,29)30)8-12(11)25-16/h5-9,15H,1-4H3,(H,24,25)(H,23,26,27)
InChIKeySDQNFZXMLCPSBU-UHFFFAOYSA-N
XLogP3.37
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methylsulfonyl-2-[2-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-1H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 6-methylsulfonyl-2-[2-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-1H-benzimidazole-5-carboxylate (CID 162545443) is methyl 6-methylsulfonyl-2-[2-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-1H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-methylsulfonyl-2-[2-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-1H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-methylsulfonyl-2-[2-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-1H-benzimidazole-5-carboxylate is COC(=O)c1cc2nc(C(Nc3nccc(C(F)(F)F)n3)C(C)C)[nH]c2cc1S(C)(=O)=O.
What is the InChIKey of methyl 6-methylsulfonyl-2-[2-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-1H-benzimidazole-5-carboxylate?
The InChIKey is SDQNFZXMLCPSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O4S/c1-9(2)15(27-18-23-6-5-14(26-18)19(20,21)22)16-24-11-7-10(17(28)31-3)13(32(4,29)30)8-12(11)25-16/h5-9,15H,1-4H3,(H,24,25)(H,23,26,27).
What are the key properties of methyl 6-methylsulfonyl-2-[2-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-1H-benzimidazole-5-carboxylate?
methyl 6-methylsulfonyl-2-[2-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-1H-benzimidazole-5-carboxylate has a molecular weight of 471.46 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methylsulfonyl-2-[2-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-1H-benzimidazole-5-carboxylate is sourced from PubChem (CID 162545443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).