2-[(3R,4S)-3-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone

C31H35FN4O5 — CID 158962205

IUPAC2-[(3R,4S)-3-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone
SMILESCOc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)C[C@@H]4CCN(Cc5cc(C)on5)C[C@@H]4F)cn3)CC2)cc1
InChIInChI=1S/C31H35FN4O5/c1-20-15-25(34-41-20)18-35-12-9-23(27(32)19-35)16-29(37)24-5-8-28(33-17-24)31(39)36-13-10-22(11-14-36)30(38)21-3-6-26(40-2)7-4-21/h3-8,15,17,22-23,27H,9-14,16,18-19H2,1-2H3/t23-,27-/m0/s1
InChIKeyJMTKKLKYFGVPLF-HOFKKMOUSA-N
MW562.64 g/mol
LogP4.55
Rot. Bonds9

About 2-[(3R,4S)-3-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone

2-[(3R,4S)-3-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone (PubChem CID 158962205) has the molecular formula C31H35FN4O5 and a molecular weight of 562.64 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[(3R,4S)-3-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone
PubChem CID158962205
Molecular FormulaC31H35FN4O5
Molecular Weight562.64 g/mol
Exact Mass562.26
IUPAC Name2-[(3R,4S)-3-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone
SMILESCOc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)C[C@@H]4CCN(Cc5cc(C)on5)C[C@@H]4F)cn3)CC2)cc1
InChIInChI=1S/C31H35FN4O5/c1-20-15-25(34-41-20)18-35-12-9-23(27(32)19-35)16-29(37)24-5-8-28(33-17-24)31(39)36-13-10-22(11-14-36)30(38)21-3-6-26(40-2)7-4-21/h3-8,15,17,22-23,27H,9-14,16,18-19H2,1-2H3/t23-,27-/m0/s1
InChIKeyJMTKKLKYFGVPLF-HOFKKMOUSA-N
XLogP4.55
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.64
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(3R,4S)-3-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone with MolForge

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Related Compounds

7-fluoro-3-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 118498266
7-fluoro-3-[4-[4-(6-methoxypyridine-3-carbonyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 118507411
N-[(3S,4S)-1-cyclohexyl-3-(2-pyridin-2-ylpropan-2-ylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 141678041
(2,4-dimethyl-1-oxido-pyridin-1-ium-3-yl)-[4-[4-[(Z)-N-methoxy-C-[4-(trifluoromethoxy)phenyl]carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]methanone
CID 9579327
(2,4-dimethyl-1-oxido-pyridin-1-ium-3-yl)-[4-[4-[(Z)-N-ethoxy-C-[4-(trifluoromethoxy)phenyl]carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]methanone
CID 9579331
4-[5-(4-Ethoxyphenyl)-1,2-oxazol-3-YL]-N-[(pyridin-3-YL)methyl]butanamide
CID 5308862
[3-(2-Hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methanone
CID 24966066
AMPK activator 14
CID 56652377
N-(1-(4-cyanobenzyl)-3,3-difluoropiperidin-4-yl)-6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)nicotinamide
CID 56652379
N-(1-(4-fluorobenzyl)piperidin-4-yl)-6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)nicotinamide
CID 66710269
N-(1-(4-cyanobenzyl)piperidin-4-yl)-6-(4-(4-methoxybenzoyl)piperidine-1-carbonyl)nicotinamide
CID 66710293
6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)-N-(1-(4-(trifluoromethoxy) benzyl)piperidin-4-yl)nicotinamide
CID 66710324

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone?
The IUPAC name of 2-[(3R,4S)-3-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone (CID 158962205) is 2-[(3R,4S)-3-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone.
What is the SMILES notation for 2-[(3R,4S)-3-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone?
The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone is COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)C[C@@H]4CCN(Cc5cc(C)on5)C[C@@H]4F)cn3)CC2)cc1.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone?
The InChIKey is JMTKKLKYFGVPLF-HOFKKMOUSA-N. The full InChI is InChI=1S/C31H35FN4O5/c1-20-15-25(34-41-20)18-35-12-9-23(27(32)19-35)16-29(37)24-5-8-28(33-17-24)31(39)36-13-10-22(11-14-36)30(38)21-3-6-26(40-2)7-4-21/h3-8,15,17,22-23,27H,9-14,16,18-19H2,1-2H3/t23-,27-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone?
2-[(3R,4S)-3-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone has a molecular weight of 562.64 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone is sourced from PubChem (CID 158962205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).