2-[6-(4-fluorophenoxy)-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone

C36H36FN5O4 — CID 58073484

IUPAC2-[6-(4-fluorophenoxy)-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone
SMILESCN1CCN(c2ccc(C(=O)C3CCN(C(=O)c4ccc(C(=O)Cc5ccc(Oc6ccc(F)cc6)nc5)cn4)CC3)cc2)CC1
InChIInChI=1S/C36H36FN5O4/c1-40-18-20-41(21-19-40)30-8-3-26(4-9-30)35(44)27-14-16-42(17-15-27)36(45)32-12-5-28(24-38-32)33(43)22-25-2-13-34(39-23-25)46-31-10-6-29(37)7-11-31/h2-13,23-24,27H,14-22H2,1H3
InChIKeyWSOSRARUGLBVIY-UHFFFAOYSA-N
MW621.71 g/mol
LogP5.32
Rot. Bonds9

About 2-[6-(4-fluorophenoxy)-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone

2-[6-(4-fluorophenoxy)-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone (PubChem CID 58073484) has the molecular formula C36H36FN5O4 and a molecular weight of 621.71 g/mol. Its IUPAC name is 2-[6-(4-fluorophenoxy)-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[6-(4-fluorophenoxy)-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone
PubChem CID58073484
Molecular FormulaC36H36FN5O4
Molecular Weight621.71 g/mol
Exact Mass621.28
IUPAC Name2-[6-(4-fluorophenoxy)-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone
SMILESCN1CCN(c2ccc(C(=O)C3CCN(C(=O)c4ccc(C(=O)Cc5ccc(Oc6ccc(F)cc6)nc5)cn4)CC3)cc2)CC1
InChIInChI=1S/C36H36FN5O4/c1-40-18-20-41(21-19-40)30-8-3-26(4-9-30)35(44)27-14-16-42(17-15-27)36(45)32-12-5-28(24-38-32)33(43)22-25-2-13-34(39-23-25)46-31-10-6-29(37)7-11-31/h2-13,23-24,27H,14-22H2,1H3
InChIKeyWSOSRARUGLBVIY-UHFFFAOYSA-N
XLogP5.32
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.71
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[4-(4-fluorophenoxy)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 10273574
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
6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)-N-(1-(4-(trifluoromethoxy) benzyl)piperidin-4-yl)nicotinamide
CID 66710324
6-(4-(4-(pyrrolidin-1-yl)benzoyl)piperidine-1-carbonyl)-N-(1-(4-(trifluoromethoxy) benzyl)piperidin-4-yl)nicotinamide
CID 66710384
N-(1-(4-aminobenzyl)piperidin-4-yl)-6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)nicotinamide
CID 66710436
N-((cis)-1-(4-cyanobenzyl)-3-fluoropiperidin-4-yl)-6-(4-(4-methoxybenzoyl)piperidine-1-carbonyl)nicotinamide
CID 66710444
N-(1-(4-acetamidobenzyl) piperidin-4-yl)-6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)nicotinamide
CID 66710516
6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)-N-(1-(4-methoxybenzyl) piperidin-4-yl)nicotinamide
CID 66710519
N-(1-(4-methoxybenzyl) piperidin-4-yl)-6-(4-(4-(pyrrolidin-1-yl)benzoyl)piperidine-1-carbonyl)nicotinamide
CID 66710531
N-(1-(4-cyanobenzyl)piperidin-4-yl)-6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)-N-methylnicotinamide
CID 66710664

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluorophenoxy)-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone?
The IUPAC name of 2-[6-(4-fluorophenoxy)-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone (CID 58073484) is 2-[6-(4-fluorophenoxy)-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone.
What is the SMILES notation for 2-[6-(4-fluorophenoxy)-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone?
The canonical SMILES for 2-[6-(4-fluorophenoxy)-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone is CN1CCN(c2ccc(C(=O)C3CCN(C(=O)c4ccc(C(=O)Cc5ccc(Oc6ccc(F)cc6)nc5)cn4)CC3)cc2)CC1.
What is the InChIKey of 2-[6-(4-fluorophenoxy)-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone?
The InChIKey is WSOSRARUGLBVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN5O4/c1-40-18-20-41(21-19-40)30-8-3-26(4-9-30)35(44)27-14-16-42(17-15-27)36(45)32-12-5-28(24-38-32)33(43)22-25-2-13-34(39-23-25)46-31-10-6-29(37)7-11-31/h2-13,23-24,27H,14-22H2,1H3.
What are the key properties of 2-[6-(4-fluorophenoxy)-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone?
2-[6-(4-fluorophenoxy)-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone has a molecular weight of 621.71 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-fluorophenoxy)-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone is sourced from PubChem (CID 58073484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).