methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[3-methyl-4-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]-3-pyridinyl]piperidin-3-yl]acetate

C24H31F2N3O5 — CID 169096248

IUPACmethyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[3-methyl-4-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]-3-pyridinyl]piperidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CN(c2ccc(-c3onc(C)c3COC3CCCCO3)nc2C)CC(F)(F)C1
InChIInChI=1S/C24H31F2N3O5/c1-15-18(13-33-22-6-4-5-9-32-22)23(34-28-15)19-7-8-20(16(2)27-19)29-12-17(10-21(30)31-3)11-24(25,26)14-29/h7-8,17,22H,4-6,9-14H2,1-3H3/t17-,22?/m0/s1
InChIKeyHLQUIVHZLCUPGG-LBOXEOMUSA-N
MW479.52 g/mol
LogP4.42
Rot. Bonds7

About methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[3-methyl-4-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]-3-pyridinyl]piperidin-3-yl]acetate

methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[3-methyl-4-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]-3-pyridinyl]piperidin-3-yl]acetate (PubChem CID 169096248) has the molecular formula C24H31F2N3O5 and a molecular weight of 479.52 g/mol. Its IUPAC name is methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[3-methyl-4-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]-3-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[3-methyl-4-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]-3-pyridinyl]piperidin-3-yl]acetate
PubChem CID169096248
Molecular FormulaC24H31F2N3O5
Molecular Weight479.52 g/mol
Exact Mass479.22
IUPAC Namemethyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[3-methyl-4-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]-3-pyridinyl]piperidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CN(c2ccc(-c3onc(C)c3COC3CCCCO3)nc2C)CC(F)(F)C1
InChIInChI=1S/C24H31F2N3O5/c1-15-18(13-33-22-6-4-5-9-32-22)23(34-28-15)19-7-8-20(16(2)27-19)29-12-17(10-21(30)31-3)11-24(25,26)14-29/h7-8,17,22H,4-6,9-14H2,1-3H3/t17-,22?/m0/s1
InChIKeyHLQUIVHZLCUPGG-LBOXEOMUSA-N
XLogP4.42
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[3-methyl-4-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]-3-pyridinyl]piperidin-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

3-[[2-methyl-6-[3-methyl-4-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155165056
methyl 2-[5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxan-3-yl]acetate
CID 166105611
2-[5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
CID 175461622
2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
CID 175461621
methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-(methylamino)-3-oxoprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 162729857
methyl 2-[1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 175461759
1-[5-[[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazol-3-yl]ethanone
CID 86339553
ethyl 2-methyl-4-[4-[3-methyl-4-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylate
CID 155431263
methyl 2-[4-[2-ethyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxan-2-yl]acetate
CID 166105493
methyl 2-[[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
CID 175234506
methyl (2R)-2-methyl-3-[(2R)-oxan-2-yl]oxypropanoate
CID 92975409
methyl (2S)-2-methyl-3-(oxan-2-yloxy)propanoate
CID 11195022

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[3-methyl-4-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[3-methyl-4-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]-3-pyridinyl]piperidin-3-yl]acetate (CID 169096248) is methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[3-methyl-4-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]-3-pyridinyl]piperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[3-methyl-4-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[3-methyl-4-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]-3-pyridinyl]piperidin-3-yl]acetate is COC(=O)C[C@@H]1CN(c2ccc(-c3onc(C)c3COC3CCCCO3)nc2C)CC(F)(F)C1.
What is the InChIKey of methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[3-methyl-4-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The InChIKey is HLQUIVHZLCUPGG-LBOXEOMUSA-N. The full InChI is InChI=1S/C24H31F2N3O5/c1-15-18(13-33-22-6-4-5-9-32-22)23(34-28-15)19-7-8-20(16(2)27-19)29-12-17(10-21(30)31-3)11-24(25,26)14-29/h7-8,17,22H,4-6,9-14H2,1-3H3/t17-,22?/m0/s1.
What are the key properties of methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[3-methyl-4-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]-3-pyridinyl]piperidin-3-yl]acetate?
methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[3-methyl-4-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]-3-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 479.52 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[3-methyl-4-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]-3-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 169096248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).