N-(4-fluoro-2-methylphenyl)-3-[(3S)-1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]propanamide

C21H25FN4O3 — CID 42392284

IUPACN-(4-fluoro-2-methylphenyl)-3-[(3S)-1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]propanamide
SMILESCc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(C(=O)c2ccc(=O)n(C)n2)C1
InChIInChI=1S/C21H25FN4O3/c1-14-12-16(22)6-7-17(14)23-19(27)9-5-15-4-3-11-26(13-15)21(29)18-8-10-20(28)25(2)24-18/h6-8,10,12,15H,3-5,9,11,13H2,1-2H3,(H,23,27)/t15-/m0/s1
InChIKeyIJFITAUHGNTOHY-HNNXBMFYSA-N
MW400.45 g/mol
LogP2.50
Rot. Bonds5

About N-(4-fluoro-2-methylphenyl)-3-[(3S)-1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]propanamide

N-(4-fluoro-2-methylphenyl)-3-[(3S)-1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]propanamide (PubChem CID 42392284) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is N-(4-fluoro-2-methylphenyl)-3-[(3S)-1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(4-fluoro-2-methylphenyl)-3-[(3S)-1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]propanamide
PubChem CID42392284
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC NameN-(4-fluoro-2-methylphenyl)-3-[(3S)-1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]propanamide
SMILESCc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(C(=O)c2ccc(=O)n(C)n2)C1
InChIInChI=1S/C21H25FN4O3/c1-14-12-16(22)6-7-17(14)23-19(27)9-5-15-4-3-11-26(13-15)21(29)18-8-10-20(28)25(2)24-18/h6-8,10,12,15H,3-5,9,11,13H2,1-2H3,(H,23,27)/t15-/m0/s1
InChIKeyIJFITAUHGNTOHY-HNNXBMFYSA-N
XLogP2.50
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(4-acetamidobenzoyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
CID 45241928
3-[(3R)-1-(cyclopentene-1-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
CID 26410657
N-(4-fluoro-2-methylphenyl)-3-[1-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)piperidin-3-yl]propanamide
CID 45183724
N-(4-fluoro-2-methylphenyl)-3-[(3R)-1-(3-hydroxypyridine-2-carbonyl)piperidin-3-yl]propanamide
CID 97269258
N-(4-fluoro-2-methylphenyl)-3-[1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidin-3-yl]propanamide
CID 72857419
6-[(3R)-3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl]-2-methylpyridazin-3-one
CID 26333754
3-[(3R)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
CID 25302828
3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
CID 42286411
3-[1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
CID 45179339
3-[1-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
CID 45243077
N-(4-fluoro-2-methylphenyl)-3-[1-(1H-indazole-3-carbonyl)piperidin-3-yl]propanamide
CID 45207440
3-[(3R)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
CID 97275001

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methylphenyl)-3-[(3S)-1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]propanamide?
The IUPAC name of N-(4-fluoro-2-methylphenyl)-3-[(3S)-1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]propanamide (CID 42392284) is N-(4-fluoro-2-methylphenyl)-3-[(3S)-1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]propanamide.
What is the SMILES notation for N-(4-fluoro-2-methylphenyl)-3-[(3S)-1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]propanamide?
The canonical SMILES for N-(4-fluoro-2-methylphenyl)-3-[(3S)-1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]propanamide is Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(C(=O)c2ccc(=O)n(C)n2)C1.
What is the InChIKey of N-(4-fluoro-2-methylphenyl)-3-[(3S)-1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]propanamide?
The InChIKey is IJFITAUHGNTOHY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-14-12-16(22)6-7-17(14)23-19(27)9-5-15-4-3-11-26(13-15)21(29)18-8-10-20(28)25(2)24-18/h6-8,10,12,15H,3-5,9,11,13H2,1-2H3,(H,23,27)/t15-/m0/s1.
What are the key properties of N-(4-fluoro-2-methylphenyl)-3-[(3S)-1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]propanamide?
N-(4-fluoro-2-methylphenyl)-3-[(3S)-1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]propanamide has a molecular weight of 400.45 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methylphenyl)-3-[(3S)-1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]propanamide is sourced from PubChem (CID 42392284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).