(2S,6R)-4-[4-[4-methoxy-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine

C29H27F3N2O3 — CID 118407246

IUPAC(2S,6R)-4-[4-[4-methoxy-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine
SMILESCOc1c(-c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)cnc2c(-c3ccc(OC(F)(F)F)cc3)cccc12
InChIInChI=1S/C29H27F3N2O3/c1-18-16-34(17-19(2)36-18)22-11-7-21(8-12-22)26-15-33-27-24(5-4-6-25(27)28(26)35-3)20-9-13-23(14-10-20)37-29(30,31)32/h4-15,18-19H,16-17H2,1-3H3/t18-,19+
InChIKeyMTXUYGQKYVYDAI-KDURUIRLSA-N
MW508.54 g/mol
LogP7.09
Rot. Bonds5

About (2S,6R)-4-[4-[4-methoxy-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine

(2S,6R)-4-[4-[4-methoxy-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine (PubChem CID 118407246) has the molecular formula C29H27F3N2O3 and a molecular weight of 508.54 g/mol. Its IUPAC name is (2S,6R)-4-[4-[4-methoxy-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6R)-4-[4-[4-methoxy-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine
PubChem CID118407246
Molecular FormulaC29H27F3N2O3
Molecular Weight508.54 g/mol
Exact Mass508.20
IUPAC Name(2S,6R)-4-[4-[4-methoxy-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine
SMILESCOc1c(-c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)cnc2c(-c3ccc(OC(F)(F)F)cc3)cccc12
InChIInChI=1S/C29H27F3N2O3/c1-18-16-34(17-19(2)36-18)22-11-7-21(8-12-22)26-15-33-27-24(5-4-6-25(27)28(26)35-3)20-9-13-23(14-10-20)37-29(30,31)32/h4-15,18-19H,16-17H2,1-3H3/t18-,19+
InChIKeyMTXUYGQKYVYDAI-KDURUIRLSA-N
XLogP7.09
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[4-[4-methoxy-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine?
The IUPAC name of (2S,6R)-4-[4-[4-methoxy-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine (CID 118407246) is (2S,6R)-4-[4-[4-methoxy-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6R)-4-[4-[4-methoxy-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6R)-4-[4-[4-methoxy-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine is COc1c(-c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)cnc2c(-c3ccc(OC(F)(F)F)cc3)cccc12.
What is the InChIKey of (2S,6R)-4-[4-[4-methoxy-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine?
The InChIKey is MTXUYGQKYVYDAI-KDURUIRLSA-N. The full InChI is InChI=1S/C29H27F3N2O3/c1-18-16-34(17-19(2)36-18)22-11-7-21(8-12-22)26-15-33-27-24(5-4-6-25(27)28(26)35-3)20-9-13-23(14-10-20)37-29(30,31)32/h4-15,18-19H,16-17H2,1-3H3/t18-,19+.
What are the key properties of (2S,6R)-4-[4-[4-methoxy-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine?
(2S,6R)-4-[4-[4-methoxy-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine has a molecular weight of 508.54 g/mol, XLogP of 7.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[4-[4-methoxy-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 118407246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).