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ICEDLUGNIQPNRH-UHFFFAOYSA-N

C20H16F3N3O5S — CID 118273342

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(4-hydroxy-1,1-dioxothiolan-3-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
SMILESO=C(NC1CS(=O)(=O)CC1O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1
InChIInChI=1S/C20H16F3N3O5S/c21-20(22,23)12-2-6-18(24-8-12)31-13-3-5-14-11(7-13)1-4-15(25-14)19(28)26-16-9-32(29,30)10-17(16)27/h1-8,16-17,27H,9-10H2,(H,26,28)
InChIKeyICEDLUGNIQPNRH-UHFFFAOYSA-N
MW467.43 g/mol
LogP2.33
Rot. Bonds4

About ICEDLUGNIQPNRH-UHFFFAOYSA-N

ICEDLUGNIQPNRH-UHFFFAOYSA-N (PubChem CID 118273342) has the molecular formula C20H16F3N3O5S and a molecular weight of 467.43 g/mol. Its IUPAC name is N-(4-hydroxy-1,1-dioxothiolan-3-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide.

Molecular Properties

Compound NameICEDLUGNIQPNRH-UHFFFAOYSA-N
PubChem CID118273342
Molecular FormulaC20H16F3N3O5S
Molecular Weight467.43 g/mol
Exact Mass467.08
IUPAC NameN-(4-hydroxy-1,1-dioxothiolan-3-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
SMILESO=C(NC1CS(=O)(=O)CC1O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1
InChIInChI=1S/C20H16F3N3O5S/c21-20(22,23)12-2-6-18(24-8-12)31-13-3-5-14-11(7-13)1-4-15(25-14)19(28)26-16-9-32(29,30)10-17(16)27/h1-8,16-17,27H,9-10H2,(H,26,28)
InChIKeyICEDLUGNIQPNRH-UHFFFAOYSA-N
XLogP2.33
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ICEDLUGNIQPNRH-UHFFFAOYSA-N?
The IUPAC name of ICEDLUGNIQPNRH-UHFFFAOYSA-N (CID 118273342) is N-(4-hydroxy-1,1-dioxothiolan-3-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide.
What is the SMILES notation for ICEDLUGNIQPNRH-UHFFFAOYSA-N?
The canonical SMILES for ICEDLUGNIQPNRH-UHFFFAOYSA-N is O=C(NC1CS(=O)(=O)CC1O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1.
What is the InChIKey of ICEDLUGNIQPNRH-UHFFFAOYSA-N?
The InChIKey is ICEDLUGNIQPNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O5S/c21-20(22,23)12-2-6-18(24-8-12)31-13-3-5-14-11(7-13)1-4-15(25-14)19(28)26-16-9-32(29,30)10-17(16)27/h1-8,16-17,27H,9-10H2,(H,26,28).
What are the key properties of ICEDLUGNIQPNRH-UHFFFAOYSA-N?
ICEDLUGNIQPNRH-UHFFFAOYSA-N has a molecular weight of 467.43 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ICEDLUGNIQPNRH-UHFFFAOYSA-N is sourced from PubChem (CID 118273342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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