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

C33H35F2N3O4 — CID 58073535

IUPAC2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone
SMILESCOc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)CC4CCN(Cc5cc(F)cc(F)c5)CC4)cn3)CC2)cc1
InChIInChI=1S/C33H35F2N3O4/c1-42-29-5-2-24(3-6-29)32(40)25-10-14-38(15-11-25)33(41)30-7-4-26(20-36-30)31(39)18-22-8-12-37(13-9-22)21-23-16-27(34)19-28(35)17-23/h2-7,16-17,19-20,22,25H,8-15,18,21H2,1H3
InChIKeyRWUKVYPUCXVWEU-UHFFFAOYSA-N
MW575.66 g/mol
LogP5.59
Rot. Bonds9

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

2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone (PubChem CID 58073535) has the molecular formula C33H35F2N3O4 and a molecular weight of 575.66 g/mol. Its IUPAC name is 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone
PubChem CID58073535
Molecular FormulaC33H35F2N3O4
Molecular Weight575.66 g/mol
Exact Mass575.26
IUPAC Name2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone
SMILESCOc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)CC4CCN(Cc5cc(F)cc(F)c5)CC4)cn3)CC2)cc1
InChIInChI=1S/C33H35F2N3O4/c1-42-29-5-2-24(3-6-29)32(40)25-10-14-38(15-11-25)33(41)30-7-4-26(20-36-30)31(39)18-22-8-12-37(13-9-22)21-23-16-27(34)19-28(35)17-23/h2-7,16-17,19-20,22,25H,8-15,18,21H2,1H3
InChIKeyRWUKVYPUCXVWEU-UHFFFAOYSA-N
XLogP5.59
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.66
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-(4-cyanobenzyl)piperidin-4-yl)-5-(4-(4-methoxybenzyl) piperidine-1-carbonyl)picolinamide
CID 66710649
3-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 118498201
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
(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
5-(4-Fluorophenyl)-7,8-dihydro-N-(2-methoxybenzyl)-N,7-dimethyl-8-oxo-6-pyrido[3,4-b]pyridinecarboxamide
CID 9980171
6-[4-(4-fluorophenoxy)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 10273574
1-[4-[4-[4-[2,6-Bis(4-methoxyphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 45375927
N-(1-(4-cyanobenzyl)piperidin-4-yl)-5-(4-(4-methoxybenzoyl) piperazine-1-carbonyl)picolinamide
CID 56650669
AMPK activator 14
CID 56652377
N-(1-(4-cyanobenzyl)-3,3-difluoropiperidin-4-yl)-6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)nicotinamide
CID 56652379

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone?
The IUPAC name of 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone (CID 58073535) is 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone.
What is the SMILES notation for 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone?
The canonical SMILES for 2-[1-[(3,5-difluorophenyl)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)CC4CCN(Cc5cc(F)cc(F)c5)CC4)cn3)CC2)cc1.
What is the InChIKey of 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone?
The InChIKey is RWUKVYPUCXVWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N3O4/c1-42-29-5-2-24(3-6-29)32(40)25-10-14-38(15-11-25)33(41)30-7-4-26(20-36-30)31(39)18-22-8-12-37(13-9-22)21-23-16-27(34)19-28(35)17-23/h2-7,16-17,19-20,22,25H,8-15,18,21H2,1H3.
What are the key properties of 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone?
2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone has a molecular weight of 575.66 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone is sourced from PubChem (CID 58073535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).