(2R,6S)-4-[5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine

C30H28F3N3O2 — CID 118407060

IUPAC(2R,6S)-4-[5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(c2ccc(-c3cnc4c(-c5ccc(OC(F)(F)F)cc5)cccc4c3C3CC3)cn2)C[C@H](C)O1
InChIInChI=1S/C30H28F3N3O2/c1-18-16-36(17-19(2)37-18)27-13-10-22(14-34-27)26-15-35-29-24(4-3-5-25(29)28(26)21-6-7-21)20-8-11-23(12-9-20)38-30(31,32)33/h3-5,8-15,18-19,21H,6-7,16-17H2,1-2H3/t18-,19+
InChIKeyQQUGIEHSYUJXQF-KDURUIRLSA-N
MW519.57 g/mol
LogP7.35
Rot. Bonds5

About (2R,6S)-4-[5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine

(2R,6S)-4-[5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine (PubChem CID 118407060) has the molecular formula C30H28F3N3O2 and a molecular weight of 519.57 g/mol. Its IUPAC name is (2R,6S)-4-[5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2R,6S)-4-[5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine
PubChem CID118407060
Molecular FormulaC30H28F3N3O2
Molecular Weight519.57 g/mol
Exact Mass519.21
IUPAC Name(2R,6S)-4-[5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(c2ccc(-c3cnc4c(-c5ccc(OC(F)(F)F)cc5)cccc4c3C3CC3)cn2)C[C@H](C)O1
InChIInChI=1S/C30H28F3N3O2/c1-18-16-36(17-19(2)37-18)27-13-10-22(14-34-27)26-15-35-29-24(4-3-5-25(29)28(26)21-6-7-21)20-8-11-23(12-9-20)38-30(31,32)33/h3-5,8-15,18-19,21H,6-7,16-17H2,1-2H3/t18-,19+
InChIKeyQQUGIEHSYUJXQF-KDURUIRLSA-N
XLogP7.35
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine?
The IUPAC name of (2R,6S)-4-[5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine (CID 118407060) is (2R,6S)-4-[5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2R,6S)-4-[5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine?
The canonical SMILES for (2R,6S)-4-[5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine is C[C@@H]1CN(c2ccc(-c3cnc4c(-c5ccc(OC(F)(F)F)cc5)cccc4c3C3CC3)cn2)C[C@H](C)O1.
What is the InChIKey of (2R,6S)-4-[5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine?
The InChIKey is QQUGIEHSYUJXQF-KDURUIRLSA-N. The full InChI is InChI=1S/C30H28F3N3O2/c1-18-16-36(17-19(2)37-18)27-13-10-22(14-34-27)26-15-35-29-24(4-3-5-25(29)28(26)21-6-7-21)20-8-11-23(12-9-20)38-30(31,32)33/h3-5,8-15,18-19,21H,6-7,16-17H2,1-2H3/t18-,19+.
What are the key properties of (2R,6S)-4-[5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine?
(2R,6S)-4-[5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine has a molecular weight of 519.57 g/mol, XLogP of 7.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 118407060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).