[4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone

C35H41FN4O3S — CID 123168928

IUPAC[4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone
SMILESC=C(c1ccc(F)cc1C)C1CCN(C(=O)c2ccc(/C(C)=N/C3CCN(Cc4ccc(S(C)(=O)=O)cc4)CC3)cn2)CC1
InChIInChI=1S/C35H41FN4O3S/c1-24-21-30(36)8-11-33(24)25(2)28-13-19-40(20-14-28)35(41)34-12-7-29(22-37-34)26(3)38-31-15-17-39(18-16-31)23-27-5-9-32(10-6-27)44(4,42)43/h5-12,21-22,28,31H,2,13-20,23H2,1,3-4H3/b38-26+
InChIKeyNZKLZWQFDJUWEW-DZTJYMNTSA-N
MW616.80 g/mol
LogP5.97
Rot. Bonds8

About [4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone

[4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone (PubChem CID 123168928) has the molecular formula C35H41FN4O3S and a molecular weight of 616.80 g/mol. Its IUPAC name is [4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone
PubChem CID123168928
Molecular FormulaC35H41FN4O3S
Molecular Weight616.80 g/mol
Exact Mass616.29
IUPAC Name[4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone
SMILESC=C(c1ccc(F)cc1C)C1CCN(C(=O)c2ccc(/C(C)=N/C3CCN(Cc4ccc(S(C)(=O)=O)cc4)CC3)cn2)CC1
InChIInChI=1S/C35H41FN4O3S/c1-24-21-30(36)8-11-33(24)25(2)28-13-19-40(20-14-28)35(41)34-12-7-29(22-37-34)26(3)38-31-15-17-39(18-16-31)23-27-5-9-32(10-6-27)44(4,42)43/h5-12,21-22,28,31H,2,13-20,23H2,1,3-4H3/b38-26+
InChIKeyNZKLZWQFDJUWEW-DZTJYMNTSA-N
XLogP5.97
TPSA82.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.80
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone with MolForge

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Related Compounds

N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
CID 66710292
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide
CID 66710372
N-[2-[1-[5-[N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-C-methylcarbonimidoyl]pyridine-2-carbonyl]piperidin-4-yl]oxy-5-methoxyphenyl]methanesulfonamide
CID 123837182
4-[[4-[1-[6-[4-(2-amino-4-methoxyphenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile
CID 123992534
6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 66710469
5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-2-carboxamide
CID 134300171
1-[4-[[4-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]phenyl]propan-2-one
CID 58073556
N-[(3S,4S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide
CID 66710536
N-[6-(4-fluorophenoxy)-3-pyridinyl]-5-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide
CID 56651341
2-[6-(4-fluorophenyl)sulfonyl-3-pyridinyl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone
CID 58073326
ethyl 1-(4-fluoro-2-methylbenzoyl)piperidine-4-carboxylate
CID 110209267
1-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]ethanone
CID 58073194

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone?
The IUPAC name of [4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone (CID 123168928) is [4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone.
What is the SMILES notation for [4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone?
The canonical SMILES for [4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone is C=C(c1ccc(F)cc1C)C1CCN(C(=O)c2ccc(/C(C)=N/C3CCN(Cc4ccc(S(C)(=O)=O)cc4)CC3)cn2)CC1.
What is the InChIKey of [4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone?
The InChIKey is NZKLZWQFDJUWEW-DZTJYMNTSA-N. The full InChI is InChI=1S/C35H41FN4O3S/c1-24-21-30(36)8-11-33(24)25(2)28-13-19-40(20-14-28)35(41)34-12-7-29(22-37-34)26(3)38-31-15-17-39(18-16-31)23-27-5-9-32(10-6-27)44(4,42)43/h5-12,21-22,28,31H,2,13-20,23H2,1,3-4H3/b38-26+.
What are the key properties of [4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone?
[4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone has a molecular weight of 616.80 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone is sourced from PubChem (CID 123168928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).