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

C22H22F3N3O3 — CID 92601201

IUPAC[4-(methoxymethyl)phenyl]-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone
SMILESCOCc1ccc(C(=O)N2CCC[C@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)cc1
InChIInChI=1S/C22H22F3N3O3/c1-13-10-17(22(23,24)25)18-19(27-31-20(18)26-13)16-4-3-9-28(11-16)21(29)15-7-5-14(6-8-15)12-30-2/h5-8,10,16H,3-4,9,11-12H2,1-2H3/t16-/m0/s1
InChIKeyMRDJVMPVBIMBDZ-INIZCTEOSA-N
MW433.43 g/mol
LogP4.72
Rot. Bonds4

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

[4-(methoxymethyl)phenyl]-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone (PubChem CID 92601201) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is [4-(methoxymethyl)phenyl]-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(methoxymethyl)phenyl]-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone
PubChem CID92601201
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name[4-(methoxymethyl)phenyl]-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone
SMILESCOCc1ccc(C(=O)N2CCC[C@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)cc1
InChIInChI=1S/C22H22F3N3O3/c1-13-10-17(22(23,24)25)18-19(27-31-20(18)26-13)16-4-3-9-28(11-16)21(29)15-7-5-14(6-8-15)12-30-2/h5-8,10,16H,3-4,9,11-12H2,1-2H3/t16-/m0/s1
InChIKeyMRDJVMPVBIMBDZ-INIZCTEOSA-N
XLogP4.72
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 92588639
(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-(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
cyclopentyl-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 92601063
(4-methyl-1,3-thiazol-5-yl)-[3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 110235714
(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-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-methoxy-1-[4-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]propan-1-one
CID 92601324
3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
CID 92601256
3-[1-(4-fluorobenzoyl)piperidin-3-yl]-N,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 134801096
6-methyl-3-[(3R)-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
CID 92601282
(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 [4-(methoxymethyl)phenyl]-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone?
The IUPAC name of [4-(methoxymethyl)phenyl]-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone (CID 92601201) is [4-(methoxymethyl)phenyl]-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-(methoxymethyl)phenyl]-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for [4-(methoxymethyl)phenyl]-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone is COCc1ccc(C(=O)N2CCC[C@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)cc1.
What is the InChIKey of [4-(methoxymethyl)phenyl]-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone?
The InChIKey is MRDJVMPVBIMBDZ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-13-10-17(22(23,24)25)18-19(27-31-20(18)26-13)16-4-3-9-28(11-16)21(29)15-7-5-14(6-8-15)12-30-2/h5-8,10,16H,3-4,9,11-12H2,1-2H3/t16-/m0/s1.
What are the key properties of [4-(methoxymethyl)phenyl]-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone?
[4-(methoxymethyl)phenyl]-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone has a molecular weight of 433.43 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxymethyl)phenyl]-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 92601201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).