ethyl 4-(4-carbamoylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate

C20H16F3N3O3 — CID 7721401

IUPACethyl 4-(4-carbamoylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C20H16F3N3O3/c1-2-29-19(28)15-10-25-16-9-12(20(21,22)23)5-8-14(16)17(15)26-13-6-3-11(4-7-13)18(24)27/h3-10H,2H2,1H3,(H2,24,27)(H,25,26)
InChIKeyCCAUKIPEEGTNFW-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.27
Rot. Bonds5

About ethyl 4-(4-carbamoylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate

ethyl 4-(4-carbamoylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 7721401) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is ethyl 4-(4-carbamoylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-carbamoylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID7721401
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Nameethyl 4-(4-carbamoylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C20H16F3N3O3/c1-2-29-19(28)15-10-25-16-9-12(20(21,22)23)5-8-14(16)17(15)26-13-6-3-11(4-7-13)18(24)27/h3-10H,2H2,1H3,(H2,24,27)(H,25,26)
InChIKeyCCAUKIPEEGTNFW-UHFFFAOYSA-N
XLogP4.27
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-carbamoylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(4-carbamoylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate (CID 7721401) is ethyl 4-(4-carbamoylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-carbamoylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(4-carbamoylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1ccc(C(N)=O)cc1.
What is the InChIKey of ethyl 4-(4-carbamoylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is CCAUKIPEEGTNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-2-29-19(28)15-10-25-16-9-12(20(21,22)23)5-8-14(16)17(15)26-13-6-3-11(4-7-13)18(24)27/h3-10H,2H2,1H3,(H2,24,27)(H,25,26).
What are the key properties of ethyl 4-(4-carbamoylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-(4-carbamoylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 403.36 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-carbamoylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 7721401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).