2-(pyridine-3-carbonylamino)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate

C25H19F3N4O3 — CID 21321592

IUPAC2-(pyridine-3-carbonylamino)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESO=C(NCCOC(=O)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12)c1cccnc1
InChIInChI=1S/C25H19F3N4O3/c26-25(27,28)17-7-8-18-21(9-11-30-22(18)14-17)32-20-6-2-1-5-19(20)24(34)35-13-12-31-23(33)16-4-3-10-29-15-16/h1-11,14-15H,12-13H2,(H,30,32)(H,31,33)
InChIKeyHUYBQNSHUWTLRY-UHFFFAOYSA-N
MW480.45 g/mol
LogP4.98
Rot. Bonds7

About 2-(pyridine-3-carbonylamino)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate

2-(pyridine-3-carbonylamino)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate (PubChem CID 21321592) has the molecular formula C25H19F3N4O3 and a molecular weight of 480.45 g/mol. Its IUPAC name is 2-(pyridine-3-carbonylamino)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate.

Molecular Properties

Compound Name2-(pyridine-3-carbonylamino)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
PubChem CID21321592
Molecular FormulaC25H19F3N4O3
Molecular Weight480.45 g/mol
Exact Mass480.14
IUPAC Name2-(pyridine-3-carbonylamino)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESO=C(NCCOC(=O)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12)c1cccnc1
InChIInChI=1S/C25H19F3N4O3/c26-25(27,28)17-7-8-18-21(9-11-30-22(18)14-17)32-20-6-2-1-5-19(20)24(34)35-13-12-31-23(33)16-4-3-10-29-15-16/h1-11,14-15H,12-13H2,(H,30,32)(H,31,33)
InChIKeyHUYBQNSHUWTLRY-UHFFFAOYSA-N
XLogP4.98
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridine-3-carbonylamino)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The IUPAC name of 2-(pyridine-3-carbonylamino)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate (CID 21321592) is 2-(pyridine-3-carbonylamino)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate.
What is the SMILES notation for 2-(pyridine-3-carbonylamino)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The canonical SMILES for 2-(pyridine-3-carbonylamino)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate is O=C(NCCOC(=O)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12)c1cccnc1.
What is the InChIKey of 2-(pyridine-3-carbonylamino)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The InChIKey is HUYBQNSHUWTLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O3/c26-25(27,28)17-7-8-18-21(9-11-30-22(18)14-17)32-20-6-2-1-5-19(20)24(34)35-13-12-31-23(33)16-4-3-10-29-15-16/h1-11,14-15H,12-13H2,(H,30,32)(H,31,33).
What are the key properties of 2-(pyridine-3-carbonylamino)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
2-(pyridine-3-carbonylamino)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate has a molecular weight of 480.45 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridine-3-carbonylamino)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate is sourced from PubChem (CID 21321592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).