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

C24H26F3N3O2 — CID 169199650

IUPACethane;N-[1-(1,3-oxazol-2-yl)ethyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
SMILESCC.CC(NC(=O)c1cnc2c(C3=CCC(C(F)(F)F)CC3)cccc2c1)c1ncco1
InChIInChI=1S/C22H20F3N3O2.C2H6/c1-13(21-26-9-10-30-21)28-20(29)16-11-15-3-2-4-18(19(15)27-12-16)14-5-7-17(8-6-14)22(23,24)25;1-2/h2-5,9-13,17H,6-8H2,1H3,(H,28,29);1-2H3
InChIKeyZZCREBSMRHEBCU-UHFFFAOYSA-N
MW445.49 g/mol
LogP6.49
Rot. Bonds4

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

ethane;N-[1-(1,3-oxazol-2-yl)ethyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide (PubChem CID 169199650) has the molecular formula C24H26F3N3O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is ethane;N-[1-(1,3-oxazol-2-yl)ethyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide.

Molecular Properties

Compound Nameethane;N-[1-(1,3-oxazol-2-yl)ethyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
PubChem CID169199650
Molecular FormulaC24H26F3N3O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Nameethane;N-[1-(1,3-oxazol-2-yl)ethyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
SMILESCC.CC(NC(=O)c1cnc2c(C3=CCC(C(F)(F)F)CC3)cccc2c1)c1ncco1
InChIInChI=1S/C22H20F3N3O2.C2H6/c1-13(21-26-9-10-30-21)28-20(29)16-11-15-3-2-4-18(19(15)27-12-16)14-5-7-17(8-6-14)22(23,24)25;1-2/h2-5,9-13,17H,6-8H2,1H3,(H,28,29);1-2H3
InChIKeyZZCREBSMRHEBCU-UHFFFAOYSA-N
XLogP6.49
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[1-(1,3-oxazol-2-yl)ethyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The IUPAC name of ethane;N-[1-(1,3-oxazol-2-yl)ethyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide (CID 169199650) is ethane;N-[1-(1,3-oxazol-2-yl)ethyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide.
What is the SMILES notation for ethane;N-[1-(1,3-oxazol-2-yl)ethyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The canonical SMILES for ethane;N-[1-(1,3-oxazol-2-yl)ethyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide is CC.CC(NC(=O)c1cnc2c(C3=CCC(C(F)(F)F)CC3)cccc2c1)c1ncco1.
What is the InChIKey of ethane;N-[1-(1,3-oxazol-2-yl)ethyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The InChIKey is ZZCREBSMRHEBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2.C2H6/c1-13(21-26-9-10-30-21)28-20(29)16-11-15-3-2-4-18(19(15)27-12-16)14-5-7-17(8-6-14)22(23,24)25;1-2/h2-5,9-13,17H,6-8H2,1H3,(H,28,29);1-2H3.
What are the key properties of ethane;N-[1-(1,3-oxazol-2-yl)ethyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
ethane;N-[1-(1,3-oxazol-2-yl)ethyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide has a molecular weight of 445.49 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[1-(1,3-oxazol-2-yl)ethyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide is sourced from PubChem (CID 169199650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).