1-[4-(3,3-dimethylpiperidine-1-carbonyl)-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-1-yl]ethanone

C25H32FN3O3 — CID 155899906

IUPAC1-[4-(3,3-dimethylpiperidine-1-carbonyl)-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2cc(-c3ccc(F)cc3)no2)(C(=O)N2CCCC(C)(C)C2)CC1
InChIInChI=1S/C25H32FN3O3/c1-18(30)28-13-10-25(11-14-28,23(31)29-12-4-9-24(2,3)17-29)16-21-15-22(27-32-21)19-5-7-20(26)8-6-19/h5-8,15H,4,9-14,16-17H2,1-3H3
InChIKeyPEQMJARWPCXIBM-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.30
Rot. Bonds4

About 1-[4-(3,3-dimethylpiperidine-1-carbonyl)-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-1-yl]ethanone

1-[4-(3,3-dimethylpiperidine-1-carbonyl)-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 155899906) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is 1-[4-(3,3-dimethylpiperidine-1-carbonyl)-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3,3-dimethylpiperidine-1-carbonyl)-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-1-yl]ethanone
PubChem CID155899906
Molecular FormulaC25H32FN3O3
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC Name1-[4-(3,3-dimethylpiperidine-1-carbonyl)-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2cc(-c3ccc(F)cc3)no2)(C(=O)N2CCCC(C)(C)C2)CC1
InChIInChI=1S/C25H32FN3O3/c1-18(30)28-13-10-25(11-14-28,23(31)29-12-4-9-24(2,3)17-29)16-21-15-22(27-32-21)19-5-7-20(26)8-6-19/h5-8,15H,4,9-14,16-17H2,1-3H3
InChIKeyPEQMJARWPCXIBM-UHFFFAOYSA-N
XLogP4.30
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 110129866
ethyl (3R)-1-(cyclopentanecarbonyl)-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 95853755
ethyl 4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridine-2-carbonyl)piperidine-4-carboxylate
CID 95853639
ethyl (3S)-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate
CID 95853676
(3R)-1-(3-fluorobenzoyl)-N,N-dimethyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
CID 95855491
ethyl 4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 95853634
1-[2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 110091622
(3R)-N,N-dimethyl-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(2-methylpropanoyl)piperidine-3-carboxamide
CID 51585867
(3S)-N,N-dimethyl-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(2-methylpropanoyl)piperidine-3-carboxamide
CID 51585866
(3R)-N,N-dimethyl-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(5-methylpyrazine-2-carbonyl)piperidine-3-carboxamide
CID 95855552
ethyl (3R)-1-(cyclopropanecarbonyl)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 95853777
ethyl 3-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridine-2-carbonyl)piperidine-3-carboxylate
CID 110234228

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-dimethylpiperidine-1-carbonyl)-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(3,3-dimethylpiperidine-1-carbonyl)-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-1-yl]ethanone (CID 155899906) is 1-[4-(3,3-dimethylpiperidine-1-carbonyl)-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3,3-dimethylpiperidine-1-carbonyl)-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3,3-dimethylpiperidine-1-carbonyl)-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(Cc2cc(-c3ccc(F)cc3)no2)(C(=O)N2CCCC(C)(C)C2)CC1.
What is the InChIKey of 1-[4-(3,3-dimethylpiperidine-1-carbonyl)-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is PEQMJARWPCXIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O3/c1-18(30)28-13-10-25(11-14-28,23(31)29-12-4-9-24(2,3)17-29)16-21-15-22(27-32-21)19-5-7-20(26)8-6-19/h5-8,15H,4,9-14,16-17H2,1-3H3.
What are the key properties of 1-[4-(3,3-dimethylpiperidine-1-carbonyl)-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-1-yl]ethanone?
1-[4-(3,3-dimethylpiperidine-1-carbonyl)-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 441.55 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-dimethylpiperidine-1-carbonyl)-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 155899906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).