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

C27H23ClF3N3O2 — CID 118407566

IUPAC(2R,6S)-4-[5-[4-chloro-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(c2ccc(-c3cnc4c(-c5ccc(OC(F)(F)F)cc5)cccc4c3Cl)cn2)C[C@H](C)O1
InChIInChI=1S/C27H23ClF3N3O2/c1-16-14-34(15-17(2)35-16)24-11-8-19(12-32-24)23-13-33-26-21(4-3-5-22(26)25(23)28)18-6-9-20(10-7-18)36-27(29,30)31/h3-13,16-17H,14-15H2,1-2H3/t16-,17+
InChIKeyASUHRAYVQUBZCN-CALCHBBNSA-N
MW513.95 g/mol
LogP7.13
Rot. Bonds4

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

(2R,6S)-4-[5-[4-chloro-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine (PubChem CID 118407566) has the molecular formula C27H23ClF3N3O2 and a molecular weight of 513.95 g/mol. Its IUPAC name is (2R,6S)-4-[5-[4-chloro-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2R,6S)-4-[5-[4-chloro-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine
PubChem CID118407566
Molecular FormulaC27H23ClF3N3O2
Molecular Weight513.95 g/mol
Exact Mass513.14
IUPAC Name(2R,6S)-4-[5-[4-chloro-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(c2ccc(-c3cnc4c(-c5ccc(OC(F)(F)F)cc5)cccc4c3Cl)cn2)C[C@H](C)O1
InChIInChI=1S/C27H23ClF3N3O2/c1-16-14-34(15-17(2)35-16)24-11-8-19(12-32-24)23-13-33-26-21(4-3-5-22(26)25(23)28)18-6-9-20(10-7-18)36-27(29,30)31/h3-13,16-17H,14-15H2,1-2H3/t16-,17+
InChIKeyASUHRAYVQUBZCN-CALCHBBNSA-N
XLogP7.13
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.95
LogP ≤ 57.13
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-chloro-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine?
The IUPAC name of (2R,6S)-4-[5-[4-chloro-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine (CID 118407566) is (2R,6S)-4-[5-[4-chloro-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2R,6S)-4-[5-[4-chloro-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine?
The canonical SMILES for (2R,6S)-4-[5-[4-chloro-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)cccc4c3Cl)cn2)C[C@H](C)O1.
What is the InChIKey of (2R,6S)-4-[5-[4-chloro-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine?
The InChIKey is ASUHRAYVQUBZCN-CALCHBBNSA-N. The full InChI is InChI=1S/C27H23ClF3N3O2/c1-16-14-34(15-17(2)35-16)24-11-8-19(12-32-24)23-13-33-26-21(4-3-5-22(26)25(23)28)18-6-9-20(10-7-18)36-27(29,30)31/h3-13,16-17H,14-15H2,1-2H3/t16-,17+.
What are the key properties of (2R,6S)-4-[5-[4-chloro-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine?
(2R,6S)-4-[5-[4-chloro-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine has a molecular weight of 513.95 g/mol, XLogP of 7.13, 4 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-chloro-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 118407566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).