[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C19H14F3N3O4 — CID 3632017

IUPAC[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)C=Cc1cccc(C(F)(F)F)c1)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C19H14F3N3O4/c20-19(21,22)12-3-1-2-11(8-12)4-7-17(27)29-10-16(26)23-13-5-6-14-15(9-13)25-18(28)24-14/h1-9H,10H2,(H,23,26)(H2,24,25,28)
InChIKeyDGEIFVCBVCTUNJ-UHFFFAOYSA-N
MW405.33 g/mol
LogP3.07
Rot. Bonds5

About [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 3632017) has the molecular formula C19H14F3N3O4 and a molecular weight of 405.33 g/mol. Its IUPAC name is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID3632017
Molecular FormulaC19H14F3N3O4
Molecular Weight405.33 g/mol
Exact Mass405.09
IUPAC Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)C=Cc1cccc(C(F)(F)F)c1)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C19H14F3N3O4/c20-19(21,22)12-3-1-2-11(8-12)4-7-17(27)29-10-16(26)23-13-5-6-14-15(9-13)25-18(28)24-14/h1-9H,10H2,(H,23,26)(H2,24,25,28)
InChIKeyDGEIFVCBVCTUNJ-UHFFFAOYSA-N
XLogP3.07
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 24686547
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 24688092
[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] benzoate
CID 8106910
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2097076
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2540697
[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 8159698
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 24686598
[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2,4-difluorobenzoate
CID 2100457
[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2,6-difluorobenzoate
CID 2100586
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 16283203
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 16284378
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 24687980

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 3632017) is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate is O=C(COC(=O)C=Cc1cccc(C(F)(F)F)c1)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is DGEIFVCBVCTUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O4/c20-19(21,22)12-3-1-2-11(8-12)4-7-17(27)29-10-16(26)23-13-5-6-14-15(9-13)25-18(28)24-14/h1-9H,10H2,(H,23,26)(H2,24,25,28).
What are the key properties of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 405.33 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 3632017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).