methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate

C20H16F3N3O4 — CID 168825471

IUPACmethyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate
SMILESC=C(NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)c2ncn(C)c2c1)C(=O)OC
InChIInChI=1S/C20H16F3N3O4/c1-11(19(28)29-3)25-18(27)13-8-15(17-16(9-13)26(2)10-24-17)12-4-6-14(7-5-12)30-20(21,22)23/h4-10H,1H2,2-3H3,(H,25,27)
InChIKeyOAGSGTYCTHMEGY-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.56
Rot. Bonds5

About methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate

methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate (PubChem CID 168825471) has the molecular formula C20H16F3N3O4 and a molecular weight of 419.36 g/mol. Its IUPAC name is methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate
PubChem CID168825471
Molecular FormulaC20H16F3N3O4
Molecular Weight419.36 g/mol
Exact Mass419.11
IUPAC Namemethyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate
SMILESC=C(NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)c2ncn(C)c2c1)C(=O)OC
InChIInChI=1S/C20H16F3N3O4/c1-11(19(28)29-3)25-18(27)13-8-15(17-16(9-13)26(2)10-24-17)12-4-6-14(7-5-12)30-20(21,22)23/h4-10H,1H2,2-3H3,(H,25,27)
InChIKeyOAGSGTYCTHMEGY-UHFFFAOYSA-N
XLogP3.56
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate?
The IUPAC name of methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate (CID 168825471) is methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate.
What is the SMILES notation for methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate?
The canonical SMILES for methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate is C=C(NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)c2ncn(C)c2c1)C(=O)OC.
What is the InChIKey of methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate?
The InChIKey is OAGSGTYCTHMEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4/c1-11(19(28)29-3)25-18(27)13-8-15(17-16(9-13)26(2)10-24-17)12-4-6-14(7-5-12)30-20(21,22)23/h4-10H,1H2,2-3H3,(H,25,27).
What are the key properties of methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate?
methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate has a molecular weight of 419.36 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate is sourced from PubChem (CID 168825471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).