[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate

C17H12ClF3N4O3 — CID 4829933

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
SMILESO=C(COC(=O)Cn1cnc2ccccc21)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H12ClF3N4O3/c18-11-5-10(17(19,20)21)6-22-16(11)24-14(26)8-28-15(27)7-25-9-23-12-3-1-2-4-13(12)25/h1-6,9H,7-8H2,(H,22,24,26)
InChIKeyQNMMERBHDIPCTD-UHFFFAOYSA-N
MW412.76 g/mol
LogP3.29
Rot. Bonds5

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate (PubChem CID 4829933) has the molecular formula C17H12ClF3N4O3 and a molecular weight of 412.76 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
PubChem CID4829933
Molecular FormulaC17H12ClF3N4O3
Molecular Weight412.76 g/mol
Exact Mass412.06
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
SMILESO=C(COC(=O)Cn1cnc2ccccc21)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H12ClF3N4O3/c18-11-5-10(17(19,20)21)6-22-16(11)24-14(26)8-28-15(27)7-25-9-23-12-3-1-2-4-13(12)25/h1-6,9H,7-8H2,(H,22,24,26)
InChIKeyQNMMERBHDIPCTD-UHFFFAOYSA-N
XLogP3.29
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.76
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4235992
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 3919507
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-ethylindole-3-carboxylate
CID 46640406
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2376998
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 3915292
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 2408717
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] pentanoate
CID 2405035
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 2385423
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylpropanoate
CID 2404388
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
CID 2434069
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 2395671
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2475003

Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate (CID 4829933) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate is O=C(COC(=O)Cn1cnc2ccccc21)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
The InChIKey is QNMMERBHDIPCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O3/c18-11-5-10(17(19,20)21)6-22-16(11)24-14(26)8-28-15(27)7-25-9-23-12-3-1-2-4-13(12)25/h1-6,9H,7-8H2,(H,22,24,26).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate has a molecular weight of 412.76 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate is sourced from PubChem (CID 4829933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).