ethane;N-(1,3-oxazol-2-ylmethyl)-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide

C23H24F3N3O2 — CID 169199762

IUPACethane;N-(1,3-oxazol-2-ylmethyl)-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
SMILESCC.O=C(NCc1ncco1)c1cnc2c(C3=CCC(C(F)(F)F)CC3)cccc2c1
InChIInChI=1S/C21H18F3N3O2.C2H6/c22-21(23,24)16-6-4-13(5-7-16)17-3-1-2-14-10-15(11-26-19(14)17)20(28)27-12-18-25-8-9-29-18;1-2/h1-4,8-11,16H,5-7,12H2,(H,27,28);1-2H3
InChIKeyADKIFQMWBOVPOC-UHFFFAOYSA-N
MW431.46 g/mol
LogP5.92
Rot. Bonds4

About ethane;N-(1,3-oxazol-2-ylmethyl)-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide

ethane;N-(1,3-oxazol-2-ylmethyl)-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide (PubChem CID 169199762) has the molecular formula C23H24F3N3O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is ethane;N-(1,3-oxazol-2-ylmethyl)-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide.

Molecular Properties

Compound Nameethane;N-(1,3-oxazol-2-ylmethyl)-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
PubChem CID169199762
Molecular FormulaC23H24F3N3O2
Molecular Weight431.46 g/mol
Exact Mass431.18
IUPAC Nameethane;N-(1,3-oxazol-2-ylmethyl)-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
SMILESCC.O=C(NCc1ncco1)c1cnc2c(C3=CCC(C(F)(F)F)CC3)cccc2c1
InChIInChI=1S/C21H18F3N3O2.C2H6/c22-21(23,24)16-6-4-13(5-7-16)17-3-1-2-14-10-15(11-26-19(14)17)20(28)27-12-18-25-8-9-29-18;1-2/h1-4,8-11,16H,5-7,12H2,(H,27,28);1-2H3
InChIKeyADKIFQMWBOVPOC-UHFFFAOYSA-N
XLogP5.92
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;N-(1,3-oxazol-2-ylmethyl)-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The IUPAC name of ethane;N-(1,3-oxazol-2-ylmethyl)-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide (CID 169199762) is ethane;N-(1,3-oxazol-2-ylmethyl)-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide.
What is the SMILES notation for ethane;N-(1,3-oxazol-2-ylmethyl)-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The canonical SMILES for ethane;N-(1,3-oxazol-2-ylmethyl)-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide is CC.O=C(NCc1ncco1)c1cnc2c(C3=CCC(C(F)(F)F)CC3)cccc2c1.
What is the InChIKey of ethane;N-(1,3-oxazol-2-ylmethyl)-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The InChIKey is ADKIFQMWBOVPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2.C2H6/c22-21(23,24)16-6-4-13(5-7-16)17-3-1-2-14-10-15(11-26-19(14)17)20(28)27-12-18-25-8-9-29-18;1-2/h1-4,8-11,16H,5-7,12H2,(H,27,28);1-2H3.
What are the key properties of ethane;N-(1,3-oxazol-2-ylmethyl)-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
ethane;N-(1,3-oxazol-2-ylmethyl)-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide has a molecular weight of 431.46 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(1,3-oxazol-2-ylmethyl)-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide is sourced from PubChem (CID 169199762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).