ethyl 6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate

C21H16F3N3O5 — CID 11998971

IUPACethyl 6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
SMILESCCOC(=O)c1cc2cc3c(cc2nc1NC(=O)Nc1ccc(C(F)(F)F)cc1)OCO3
InChIInChI=1S/C21H16F3N3O5/c1-2-30-19(28)14-7-11-8-16-17(32-10-31-16)9-15(11)26-18(14)27-20(29)25-13-5-3-12(4-6-13)21(22,23)24/h3-9H,2,10H2,1H3,(H2,25,26,27,29)
InChIKeyYLOYUBKVLNDMCF-UHFFFAOYSA-N
MW447.37 g/mol
LogP4.80
Rot. Bonds4

About ethyl 6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate

ethyl 6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate (PubChem CID 11998971) has the molecular formula C21H16F3N3O5 and a molecular weight of 447.37 g/mol. Its IUPAC name is ethyl 6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
PubChem CID11998971
Molecular FormulaC21H16F3N3O5
Molecular Weight447.37 g/mol
Exact Mass447.10
IUPAC Nameethyl 6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
SMILESCCOC(=O)c1cc2cc3c(cc2nc1NC(=O)Nc1ccc(C(F)(F)F)cc1)OCO3
InChIInChI=1S/C21H16F3N3O5/c1-2-30-19(28)14-7-11-8-16-17(32-10-31-16)9-15(11)26-18(14)27-20(29)25-13-5-3-12(4-6-13)21(22,23)24/h3-9H,2,10H2,1H3,(H2,25,26,27,29)
InChIKeyYLOYUBKVLNDMCF-UHFFFAOYSA-N
XLogP4.80
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate?
The IUPAC name of ethyl 6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate (CID 11998971) is ethyl 6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate.
What is the SMILES notation for ethyl 6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate?
The canonical SMILES for ethyl 6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate is CCOC(=O)c1cc2cc3c(cc2nc1NC(=O)Nc1ccc(C(F)(F)F)cc1)OCO3.
What is the InChIKey of ethyl 6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate?
The InChIKey is YLOYUBKVLNDMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O5/c1-2-30-19(28)14-7-11-8-16-17(32-10-31-16)9-15(11)26-18(14)27-20(29)25-13-5-3-12(4-6-13)21(22,23)24/h3-9H,2,10H2,1H3,(H2,25,26,27,29).
What are the key properties of ethyl 6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate?
ethyl 6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate has a molecular weight of 447.37 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate is sourced from PubChem (CID 11998971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).