ethyl 2-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]pyridine-3-carboxylate

C28H21F3N2O4 — CID 44764474

IUPACethyl 2-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1Oc1cccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H21F3N2O4/c1-2-36-27(35)24-11-6-16-32-26(24)37-21-8-5-7-20(17-21)33-25(34)23-10-4-3-9-22(23)18-12-14-19(15-13-18)28(29,30)31/h3-17H,2H2,1H3,(H,33,34)
InChIKeyBQGICTWLWNSSJX-UHFFFAOYSA-N
MW506.48 g/mol
LogP6.99
Rot. Bonds7

About ethyl 2-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]pyridine-3-carboxylate

ethyl 2-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]pyridine-3-carboxylate (PubChem CID 44764474) has the molecular formula C28H21F3N2O4 and a molecular weight of 506.48 g/mol. Its IUPAC name is ethyl 2-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]pyridine-3-carboxylate
PubChem CID44764474
Molecular FormulaC28H21F3N2O4
Molecular Weight506.48 g/mol
Exact Mass506.15
IUPAC Nameethyl 2-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1Oc1cccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H21F3N2O4/c1-2-36-27(35)24-11-6-16-32-26(24)37-21-8-5-7-20(17-21)33-25(34)23-10-4-3-9-22(23)18-12-14-19(15-13-18)28(29,30)31/h3-17H,2H2,1H3,(H,33,34)
InChIKeyBQGICTWLWNSSJX-UHFFFAOYSA-N
XLogP6.99
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.48
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]pyridine-3-carboxylate (CID 44764474) is ethyl 2-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]pyridine-3-carboxylate is CCOC(=O)c1cccnc1Oc1cccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of ethyl 2-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]pyridine-3-carboxylate?
The InChIKey is BQGICTWLWNSSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N2O4/c1-2-36-27(35)24-11-6-16-32-26(24)37-21-8-5-7-20(17-21)33-25(34)23-10-4-3-9-22(23)18-12-14-19(15-13-18)28(29,30)31/h3-17H,2H2,1H3,(H,33,34).
What are the key properties of ethyl 2-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]pyridine-3-carboxylate?
ethyl 2-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]pyridine-3-carboxylate has a molecular weight of 506.48 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]pyridine-3-carboxylate is sourced from PubChem (CID 44764474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).