6-methoxy-N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide

C25H20F3N3O3 — CID 155213961

IUPAC6-methoxy-N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
SMILESCOc1cc(Oc2ccc(C(F)(F)F)cc2)c2ncc(C(=O)N[C@H](C)c3ccccn3)cc2c1
InChIInChI=1S/C25H20F3N3O3/c1-15(21-5-3-4-10-29-21)31-24(32)17-11-16-12-20(33-2)13-22(23(16)30-14-17)34-19-8-6-18(7-9-19)25(26,27)28/h3-15H,1-2H3,(H,31,32)/t15-/m1/s1
InChIKeyLDSRKGPMYKOSKO-OAHLLOKOSA-N
MW467.45 g/mol
LogP5.94
Rot. Bonds6

About 6-methoxy-N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide

6-methoxy-N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide (PubChem CID 155213961) has the molecular formula C25H20F3N3O3 and a molecular weight of 467.45 g/mol. Its IUPAC name is 6-methoxy-N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide.

Molecular Properties

Compound Name6-methoxy-N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
PubChem CID155213961
Molecular FormulaC25H20F3N3O3
Molecular Weight467.45 g/mol
Exact Mass467.15
IUPAC Name6-methoxy-N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
SMILESCOc1cc(Oc2ccc(C(F)(F)F)cc2)c2ncc(C(=O)N[C@H](C)c3ccccn3)cc2c1
InChIInChI=1S/C25H20F3N3O3/c1-15(21-5-3-4-10-29-21)31-24(32)17-11-16-12-20(33-2)13-22(23(16)30-14-17)34-19-8-6-18(7-9-19)25(26,27)28/h3-15H,1-2H3,(H,31,32)/t15-/m1/s1
InChIKeyLDSRKGPMYKOSKO-OAHLLOKOSA-N
XLogP5.94
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide?
The IUPAC name of 6-methoxy-N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide (CID 155213961) is 6-methoxy-N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide.
What is the SMILES notation for 6-methoxy-N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide?
The canonical SMILES for 6-methoxy-N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide is COc1cc(Oc2ccc(C(F)(F)F)cc2)c2ncc(C(=O)N[C@H](C)c3ccccn3)cc2c1.
What is the InChIKey of 6-methoxy-N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide?
The InChIKey is LDSRKGPMYKOSKO-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H20F3N3O3/c1-15(21-5-3-4-10-29-21)31-24(32)17-11-16-12-20(33-2)13-22(23(16)30-14-17)34-19-8-6-18(7-9-19)25(26,27)28/h3-15H,1-2H3,(H,31,32)/t15-/m1/s1.
What are the key properties of 6-methoxy-N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide?
6-methoxy-N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide has a molecular weight of 467.45 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide is sourced from PubChem (CID 155213961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).