[(3R)-3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone

C23H24F3N3O3 — CID 92588639

IUPAC[(3R)-3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
SMILESCCc1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)c4ccc(COC)cc4)C3)noc2n1
InChIInChI=1S/C23H24F3N3O3/c1-3-17-11-18(23(24,25)26)19-20(28-32-21(19)27-17)16-5-4-10-29(12-16)22(30)15-8-6-14(7-9-15)13-31-2/h6-9,11,16H,3-5,10,12-13H2,1-2H3/t16-/m1/s1
InChIKeyMXILPCHUFKRLMV-MRXNPFEDSA-N
MW447.46 g/mol
LogP4.97
Rot. Bonds5

About [(3R)-3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone

[(3R)-3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone (PubChem CID 92588639) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is [(3R)-3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
PubChem CID92588639
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Name[(3R)-3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
SMILESCCc1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)c4ccc(COC)cc4)C3)noc2n1
InChIInChI=1S/C23H24F3N3O3/c1-3-17-11-18(23(24,25)26)19-20(28-32-21(19)27-17)16-5-4-10-29(12-16)22(30)15-8-6-14(7-9-15)13-31-2/h6-9,11,16H,3-5,10,12-13H2,1-2H3/t16-/m1/s1
InChIKeyMXILPCHUFKRLMV-MRXNPFEDSA-N
XLogP4.97
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(methoxymethyl)phenyl]-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 92601201
(3-ethyl-1,2-oxazol-5-yl)-[(3S)-3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 92588632
(3-ethyl-1,2-oxazol-5-yl)-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 92589101
(2R)-1-[(3R)-3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one
CID 95850059
1-[(3S)-3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 92588608
1-[3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 110235817
1-[3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-3-imidazol-1-ylbutan-1-one
CID 110243278
1-[3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one
CID 110243279
3-[(3S)-1-cyclohexylsulfonylpiperidin-3-yl]-6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
CID 92588676
(5-ethyl-1,2-oxazol-3-yl)-[3-[6-propan-2-yl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 110235785
3-(4-methoxyphenyl)-1-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]propan-1-one
CID 92601102
(1-methylpyrazol-4-yl)-[(3R)-3-[6-propan-2-yl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 92580861

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The IUPAC name of [(3R)-3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone (CID 92588639) is [(3R)-3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The canonical SMILES for [(3R)-3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone is CCc1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)c4ccc(COC)cc4)C3)noc2n1.
What is the InChIKey of [(3R)-3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The InChIKey is MXILPCHUFKRLMV-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c1-3-17-11-18(23(24,25)26)19-20(28-32-21(19)27-17)16-5-4-10-29(12-16)22(30)15-8-6-14(7-9-15)13-31-2/h6-9,11,16H,3-5,10,12-13H2,1-2H3/t16-/m1/s1.
What are the key properties of [(3R)-3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
[(3R)-3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone has a molecular weight of 447.46 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone is sourced from PubChem (CID 92588639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).