[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate

C21H15ClF3N3O5 — CID 2387946

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1NC(=O)c1ccco1
InChIInChI=1S/C21H15ClF3N3O5/c1-11-4-5-12(7-15(11)27-19(30)16-3-2-6-32-16)20(31)33-10-17(29)28-18-14(22)8-13(9-26-18)21(23,24)25/h2-9H,10H2,1H3,(H,27,30)(H,26,28,29)
InChIKeyUOJDFHYCMJGLAL-UHFFFAOYSA-N
MW481.81 g/mol
LogP4.70
Rot. Bonds6

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate (PubChem CID 2387946) has the molecular formula C21H15ClF3N3O5 and a molecular weight of 481.81 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
PubChem CID2387946
Molecular FormulaC21H15ClF3N3O5
Molecular Weight481.81 g/mol
Exact Mass481.07
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1NC(=O)c1ccco1
InChIInChI=1S/C21H15ClF3N3O5/c1-11-4-5-12(7-15(11)27-19(30)16-3-2-6-32-16)20(31)33-10-17(29)28-18-14(22)8-13(9-26-18)21(23,24)25/h2-9H,10H2,1H3,(H,27,30)(H,26,28,29)
InChIKeyUOJDFHYCMJGLAL-UHFFFAOYSA-N
XLogP4.70
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.81
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate (CID 2387946) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1NC(=O)c1ccco1.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The InChIKey is UOJDFHYCMJGLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O5/c1-11-4-5-12(7-15(11)27-19(30)16-3-2-6-32-16)20(31)33-10-17(29)28-18-14(22)8-13(9-26-18)21(23,24)25/h2-9H,10H2,1H3,(H,27,30)(H,26,28,29).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate has a molecular weight of 481.81 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 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] 3-(furan-2-carbonylamino)-4-methylbenzoate is sourced from PubChem (CID 2387946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).