(5R)-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyridin-3-yloxy-4,5-dihydro-1,2-oxazole

C22H17F3N2O3 — CID 155344579

IUPAC(5R)-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyridin-3-yloxy-4,5-dihydro-1,2-oxazole
SMILESCc1ccc([C@H]2CC(Oc3cccnc3)=NO2)cc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N2O3/c1-14-7-8-15(20-12-21(27-30-20)29-18-6-3-9-26-13-18)10-19(14)28-17-5-2-4-16(11-17)22(23,24)25/h2-11,13,20H,12H2,1H3/t20-/m1/s1
InChIKeyJJKXDHRCTQEACB-HXUWFJFHSA-N
MW414.38 g/mol
LogP6.06
Rot. Bonds4

About (5R)-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyridin-3-yloxy-4,5-dihydro-1,2-oxazole

(5R)-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyridin-3-yloxy-4,5-dihydro-1,2-oxazole (PubChem CID 155344579) has the molecular formula C22H17F3N2O3 and a molecular weight of 414.38 g/mol. Its IUPAC name is (5R)-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyridin-3-yloxy-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5R)-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyridin-3-yloxy-4,5-dihydro-1,2-oxazole
PubChem CID155344579
Molecular FormulaC22H17F3N2O3
Molecular Weight414.38 g/mol
Exact Mass414.12
IUPAC Name(5R)-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyridin-3-yloxy-4,5-dihydro-1,2-oxazole
SMILESCc1ccc([C@H]2CC(Oc3cccnc3)=NO2)cc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N2O3/c1-14-7-8-15(20-12-21(27-30-20)29-18-6-3-9-26-13-18)10-19(14)28-17-5-2-4-16(11-17)22(23,24)25/h2-11,13,20H,12H2,1H3/t20-/m1/s1
InChIKeyJJKXDHRCTQEACB-HXUWFJFHSA-N
XLogP6.06
TPSA52.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.38
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-5-(4-trifluoromethyl-phenyl)-pyridine
CID 44372121
3-Ethoxy-5-(6-methoxynaphthalen-2-yl)pyridine
CID 25034346
2-{[2-(2-Phenylethyl)phenoxy]methyl}pyridine
CID 11973809
(3S)-3-{4-[(4-fluoropiperidin-1-yl)methyl]phenyl}-2,3-dihydro[1,4]dioxino[2,3-b]pyridine
CID 66547961
US10155760, Example 46
CID 118429750
4-[[2-(2-Phenylethyl)phenoxy]methyl]pyridine
CID 24808152
2-(4-Methylphenyl)-3-(pyridin-2-ylmethoxy)pyridine
CID 134817809
4-((2-(3-Methoxyphenethyl)phenoxy)methyl)pyridine
CID 24805442
3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpyridine
CID 44391710
3-[4-Fluoro-2-(2-phenylethoxy)phenyl]pyridine
CID 118735174
3-[2-(2-Phenylethoxy)-4-(trifluoromethyl)phenyl]pyridine
CID 118735178
4-[2-(2-Phenylethoxy)-4-(trifluoromethyl)phenyl]pyridine
CID 118735179

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyridin-3-yloxy-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5R)-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyridin-3-yloxy-4,5-dihydro-1,2-oxazole (CID 155344579) is (5R)-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyridin-3-yloxy-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5R)-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyridin-3-yloxy-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5R)-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyridin-3-yloxy-4,5-dihydro-1,2-oxazole is Cc1ccc([C@H]2CC(Oc3cccnc3)=NO2)cc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of (5R)-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyridin-3-yloxy-4,5-dihydro-1,2-oxazole?
The InChIKey is JJKXDHRCTQEACB-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H17F3N2O3/c1-14-7-8-15(20-12-21(27-30-20)29-18-6-3-9-26-13-18)10-19(14)28-17-5-2-4-16(11-17)22(23,24)25/h2-11,13,20H,12H2,1H3/t20-/m1/s1.
What are the key properties of (5R)-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyridin-3-yloxy-4,5-dihydro-1,2-oxazole?
(5R)-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyridin-3-yloxy-4,5-dihydro-1,2-oxazole has a molecular weight of 414.38 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyridin-3-yloxy-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 155344579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).