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

C28H26F3N3O2 — CID 118407032

IUPAC(2S,6R)-4-[4-[4-methoxy-8-[6-(trifluoromethyl)-3-pyridinyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine
SMILESCOc1c(-c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)cnc2c(-c3ccc(C(F)(F)F)nc3)cccc12
InChIInChI=1S/C28H26F3N3O2/c1-17-15-34(16-18(2)36-17)21-10-7-19(8-11-21)24-14-33-26-22(5-4-6-23(26)27(24)35-3)20-9-12-25(32-13-20)28(29,30)31/h4-14,17-18H,15-16H2,1-3H3/t17-,18+
InChIKeyMHHZRCBSIHRFRX-HDICACEKSA-N
MW493.53 g/mol
LogP6.60
Rot. Bonds4

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

(2S,6R)-4-[4-[4-methoxy-8-[6-(trifluoromethyl)-3-pyridinyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine (PubChem CID 118407032) has the molecular formula C28H26F3N3O2 and a molecular weight of 493.53 g/mol. Its IUPAC name is (2S,6R)-4-[4-[4-methoxy-8-[6-(trifluoromethyl)-3-pyridinyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6R)-4-[4-[4-methoxy-8-[6-(trifluoromethyl)-3-pyridinyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine
PubChem CID118407032
Molecular FormulaC28H26F3N3O2
Molecular Weight493.53 g/mol
Exact Mass493.20
IUPAC Name(2S,6R)-4-[4-[4-methoxy-8-[6-(trifluoromethyl)-3-pyridinyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine
SMILESCOc1c(-c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)cnc2c(-c3ccc(C(F)(F)F)nc3)cccc12
InChIInChI=1S/C28H26F3N3O2/c1-17-15-34(16-18(2)36-17)21-10-7-19(8-11-21)24-14-33-26-22(5-4-6-23(26)27(24)35-3)20-9-12-25(32-13-20)28(29,30)31/h4-14,17-18H,15-16H2,1-3H3/t17-,18+
InChIKeyMHHZRCBSIHRFRX-HDICACEKSA-N
XLogP6.60
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 56.60
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-[6-(trifluoromethyl)-3-pyridinyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine?
The IUPAC name of (2S,6R)-4-[4-[4-methoxy-8-[6-(trifluoromethyl)-3-pyridinyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine (CID 118407032) is (2S,6R)-4-[4-[4-methoxy-8-[6-(trifluoromethyl)-3-pyridinyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6R)-4-[4-[4-methoxy-8-[6-(trifluoromethyl)-3-pyridinyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6R)-4-[4-[4-methoxy-8-[6-(trifluoromethyl)-3-pyridinyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine is COc1c(-c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)cnc2c(-c3ccc(C(F)(F)F)nc3)cccc12.
What is the InChIKey of (2S,6R)-4-[4-[4-methoxy-8-[6-(trifluoromethyl)-3-pyridinyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine?
The InChIKey is MHHZRCBSIHRFRX-HDICACEKSA-N. The full InChI is InChI=1S/C28H26F3N3O2/c1-17-15-34(16-18(2)36-17)21-10-7-19(8-11-21)24-14-33-26-22(5-4-6-23(26)27(24)35-3)20-9-12-25(32-13-20)28(29,30)31/h4-14,17-18H,15-16H2,1-3H3/t17-,18+.
What are the key properties of (2S,6R)-4-[4-[4-methoxy-8-[6-(trifluoromethyl)-3-pyridinyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine?
(2S,6R)-4-[4-[4-methoxy-8-[6-(trifluoromethyl)-3-pyridinyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine has a molecular weight of 493.53 g/mol, XLogP of 6.60, 4 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-[6-(trifluoromethyl)-3-pyridinyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 118407032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).