2-[3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone

C34H35F4N3O5 — CID 76687285

IUPAC2-[3-fluoro-1-[[4-(trifluoromethoxy)phenyl]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(Cc5ccc(OC(F)(F)F)cc5)CC4F)cn3)CC2)cc1
InChIInChI=1S/C34H35F4N3O5/c1-45-27-9-4-23(5-10-27)32(43)24-13-16-41(17-14-24)33(44)30-11-6-26(19-39-30)31(42)18-25-12-15-40(21-29(25)35)20-22-2-7-28(8-3-22)46-34(36,37)38/h2-11,19,24-25,29H,12-18,20-21H2,1H3
InChIKeyLMBAYTSGXODTIG-UHFFFAOYSA-N
MW641.66 g/mol
LogP6.16
Rot. Bonds10

About 2-[3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone

2-[3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone (PubChem CID 76687285) has the molecular formula C34H35F4N3O5 and a molecular weight of 641.66 g/mol. Its IUPAC name is 2-[3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone
PubChem CID76687285
Molecular FormulaC34H35F4N3O5
Molecular Weight641.66 g/mol
Exact Mass641.25
IUPAC Name2-[3-fluoro-1-[[4-(trifluoromethoxy)phenyl]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(Cc5ccc(OC(F)(F)F)cc5)CC4F)cn3)CC2)cc1
InChIInChI=1S/C34H35F4N3O5/c1-45-27-9-4-23(5-10-27)32(43)24-13-16-41(17-14-24)33(44)30-11-6-26(19-39-30)31(42)18-25-12-15-40(21-29(25)35)20-22-2-7-28(8-3-22)46-34(36,37)38/h2-11,19,24-25,29H,12-18,20-21H2,1H3
InChIKeyLMBAYTSGXODTIG-UHFFFAOYSA-N
XLogP6.16
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.66
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-(4-cyanobenzyl)piperidin-4-yl)-5-(4-(4-methoxybenzyl) piperidine-1-carbonyl)picolinamide
CID 66710649
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
(4-Methoxyphenyl)(4-(2-(pyridin-2-yl)ethyl)piperazin-1-yl)methanone hydrochloride
CID 24761156
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-[3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone?
The IUPAC name of 2-[3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone (CID 76687285) is 2-[3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone.
What is the SMILES notation for 2-[3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone?
The canonical SMILES for 2-[3-fluoro-1-[[4-(trifluoromethoxy)phenyl]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(Cc5ccc(OC(F)(F)F)cc5)CC4F)cn3)CC2)cc1.
What is the InChIKey of 2-[3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone?
The InChIKey is LMBAYTSGXODTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F4N3O5/c1-45-27-9-4-23(5-10-27)32(43)24-13-16-41(17-14-24)33(44)30-11-6-26(19-39-30)31(42)18-25-12-15-40(21-29(25)35)20-22-2-7-28(8-3-22)46-34(36,37)38/h2-11,19,24-25,29H,12-18,20-21H2,1H3.
What are the key properties of 2-[3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone?
2-[3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone has a molecular weight of 641.66 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone is sourced from PubChem (CID 76687285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).