N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-1,3-oxazole-5-carboxamide

C21H20ClF3N4O2 — CID 167099259

IUPACN-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-1,3-oxazole-5-carboxamide
SMILESCN(c1cc(C(F)(F)F)nc2ccc(Cl)cc12)C1CCC(NC(=O)c2cnco2)CC1
InChIInChI=1S/C21H20ClF3N4O2/c1-29(14-5-3-13(4-6-14)27-20(30)18-10-26-11-31-18)17-9-19(21(23,24)25)28-16-7-2-12(22)8-15(16)17/h2,7-11,13-14H,3-6H2,1H3,(H,27,30)
InChIKeyCRWJVZRGALYLJT-UHFFFAOYSA-N
MW452.86 g/mol
LogP5.07
Rot. Bonds4

About N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-1,3-oxazole-5-carboxamide

N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-1,3-oxazole-5-carboxamide (PubChem CID 167099259) has the molecular formula C21H20ClF3N4O2 and a molecular weight of 452.86 g/mol. Its IUPAC name is N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-1,3-oxazole-5-carboxamide
PubChem CID167099259
Molecular FormulaC21H20ClF3N4O2
Molecular Weight452.86 g/mol
Exact Mass452.12
IUPAC NameN-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-1,3-oxazole-5-carboxamide
SMILESCN(c1cc(C(F)(F)F)nc2ccc(Cl)cc12)C1CCC(NC(=O)c2cnco2)CC1
InChIInChI=1S/C21H20ClF3N4O2/c1-29(14-5-3-13(4-6-14)27-20(30)18-10-26-11-31-18)17-9-19(21(23,24)25)28-16-7-2-12(22)8-15(16)17/h2,7-11,13-14H,3-6H2,1H3,(H,27,30)
InChIKeyCRWJVZRGALYLJT-UHFFFAOYSA-N
XLogP5.07
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.86
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-1,3-oxazole-5-carboxamide (CID 167099259) is N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-1,3-oxazole-5-carboxamide is CN(c1cc(C(F)(F)F)nc2ccc(Cl)cc12)C1CCC(NC(=O)c2cnco2)CC1.
What is the InChIKey of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-1,3-oxazole-5-carboxamide?
The InChIKey is CRWJVZRGALYLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O2/c1-29(14-5-3-13(4-6-14)27-20(30)18-10-26-11-31-18)17-9-19(21(23,24)25)28-16-7-2-12(22)8-15(16)17/h2,7-11,13-14H,3-6H2,1H3,(H,27,30).
What are the key properties of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-1,3-oxazole-5-carboxamide?
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-1,3-oxazole-5-carboxamide has a molecular weight of 452.86 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 167099259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).