methyl 2-methyl-4-[4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate

C19H18F3N3O2 — CID 141350887

IUPACmethyl 2-methyl-4-[4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cccc32)cc1C
InChIInChI=1S/C19H18F3N3O2/c1-12-10-13(6-7-14(12)18(26)27-2)25-11-24-17-15(4-3-5-16(17)25)23-9-8-19(20,21)22/h3-7,10-11,23H,8-9H2,1-2H3
InChIKeyLGMJYUAXPNRIBP-UHFFFAOYSA-N
MW377.37 g/mol
LogP4.48
Rot. Bonds5

About methyl 2-methyl-4-[4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate

methyl 2-methyl-4-[4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate (PubChem CID 141350887) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 g/mol. Its IUPAC name is methyl 2-methyl-4-[4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate
PubChem CID141350887
Molecular FormulaC19H18F3N3O2
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Namemethyl 2-methyl-4-[4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cccc32)cc1C
InChIInChI=1S/C19H18F3N3O2/c1-12-10-13(6-7-14(12)18(26)27-2)25-11-24-17-15(4-3-5-16(17)25)23-9-8-19(20,21)22/h3-7,10-11,23H,8-9H2,1-2H3
InChIKeyLGMJYUAXPNRIBP-UHFFFAOYSA-N
XLogP4.48
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Brd4770
CID 72193870
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methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-ylamino)benzoate
CID 44432941
tert-butyl 2-(4-(5-(methylcarbamoyl)-1H-benzo[d]imidazol-1-yl)phenyl)acetate
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Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
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Methyl 2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoate
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Ethyl 1-ethyl-2-pyridin-2-ylbenzimidazole-5-carboxylate
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4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-5H-pyrimido[5,4-b]indole-8-carboxylic acid methyl ester
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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate?
The IUPAC name of methyl 2-methyl-4-[4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate (CID 141350887) is methyl 2-methyl-4-[4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate.
What is the SMILES notation for methyl 2-methyl-4-[4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate?
The canonical SMILES for methyl 2-methyl-4-[4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate is COC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cccc32)cc1C.
What is the InChIKey of methyl 2-methyl-4-[4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate?
The InChIKey is LGMJYUAXPNRIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2/c1-12-10-13(6-7-14(12)18(26)27-2)25-11-24-17-15(4-3-5-16(17)25)23-9-8-19(20,21)22/h3-7,10-11,23H,8-9H2,1-2H3.
What are the key properties of methyl 2-methyl-4-[4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate?
methyl 2-methyl-4-[4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate has a molecular weight of 377.37 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate is sourced from PubChem (CID 141350887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).