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

C23H24F3N3O3 — CID 92601102

IUPAC3-(4-methoxyphenyl)-1-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC[C@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)cc1
InChIInChI=1S/C23H24F3N3O3/c1-14-12-18(23(24,25)26)20-21(28-32-22(20)27-14)16-4-3-11-29(13-16)19(30)10-7-15-5-8-17(31-2)9-6-15/h5-6,8-9,12,16H,3-4,7,10-11,13H2,1-2H3/t16-/m0/s1
InChIKeyDMMXXNZQNYFYBE-INIZCTEOSA-N
MW447.46 g/mol
LogP4.90
Rot. Bonds5

About 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

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 (PubChem CID 92601102) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]propan-1-one
PubChem CID92601102
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Name3-(4-methoxyphenyl)-1-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC[C@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)cc1
InChIInChI=1S/C23H24F3N3O3/c1-14-12-18(23(24,25)26)20-21(28-32-22(20)27-14)16-4-3-11-29(13-16)19(30)10-7-15-5-8-17(31-2)9-6-15/h5-6,8-9,12,16H,3-4,7,10-11,13H2,1-2H3/t16-/m0/s1
InChIKeyDMMXXNZQNYFYBE-INIZCTEOSA-N
XLogP4.90
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 ≤ 54.90
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
cyclopentyl-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 92601063
3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
CID 92601256
(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
3-methoxy-1-[4-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]propan-1-one
CID 92601324
(5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 92588087
3-[(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
CID 92593920
3-(3-methylpyrazol-1-yl)-1-[3-[6-propan-2-yl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]propan-1-one
CID 110235757
6-methyl-3-[(3R)-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
CID 92601282
[(3R)-3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 92588639
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CCC(=O)N2CCC[C@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)cc1.
What is the InChIKey of 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?
The InChIKey is DMMXXNZQNYFYBE-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c1-14-12-18(23(24,25)26)20-21(28-32-22(20)27-14)16-4-3-11-29(13-16)19(30)10-7-15-5-8-17(31-2)9-6-15/h5-6,8-9,12,16H,3-4,7,10-11,13H2,1-2H3/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 447.46 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92601102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).