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

C22H20F3N3O2 — CID 169199651

IUPACN-[1-(1,3-oxazol-2-yl)ethyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
SMILESCC(NC(=O)c1cnc2c(C3=CCC(C(F)(F)F)CC3)cccc2c1)c1ncco1
InChIInChI=1S/C22H20F3N3O2/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/h2-5,9-13,17H,6-8H2,1H3,(H,28,29)
InChIKeySLEKXXLSYPAFIV-UHFFFAOYSA-N
MW415.42 g/mol
LogP5.46
Rot. Bonds4

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

N-[1-(1,3-oxazol-2-yl)ethyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide (PubChem CID 169199651) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is N-[1-(1,3-oxazol-2-yl)ethyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-oxazol-2-yl)ethyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
PubChem CID169199651
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC NameN-[1-(1,3-oxazol-2-yl)ethyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
SMILESCC(NC(=O)c1cnc2c(C3=CCC(C(F)(F)F)CC3)cccc2c1)c1ncco1
InChIInChI=1S/C22H20F3N3O2/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/h2-5,9-13,17H,6-8H2,1H3,(H,28,29)
InChIKeySLEKXXLSYPAFIV-UHFFFAOYSA-N
XLogP5.46
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.42
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-oxazol-2-yl)ethyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The IUPAC name of N-[1-(1,3-oxazol-2-yl)ethyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide (CID 169199651) is N-[1-(1,3-oxazol-2-yl)ethyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide.
What is the SMILES notation for N-[1-(1,3-oxazol-2-yl)ethyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The canonical SMILES for N-[1-(1,3-oxazol-2-yl)ethyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide is CC(NC(=O)c1cnc2c(C3=CCC(C(F)(F)F)CC3)cccc2c1)c1ncco1.
What is the InChIKey of N-[1-(1,3-oxazol-2-yl)ethyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The InChIKey is SLEKXXLSYPAFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2/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/h2-5,9-13,17H,6-8H2,1H3,(H,28,29).
What are the key properties of N-[1-(1,3-oxazol-2-yl)ethyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
N-[1-(1,3-oxazol-2-yl)ethyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide has a molecular weight of 415.42 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-oxazol-2-yl)ethyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide is sourced from PubChem (CID 169199651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).