[3-(4-fluoro-2-methylphenyl)-1-phenylbutan-2-yl] 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate

C28H29FN2O6 — CID 142299078

IUPAC[3-(4-fluoro-2-methylphenyl)-1-phenylbutan-2-yl] 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate
SMILESCOc1ccnc(C(=O)NCC(=O)OC(Cc2ccccc2)C(C)c2ccc(F)cc2C)c1OC(C)=O
InChIInChI=1S/C28H29FN2O6/c1-17-14-21(29)10-11-22(17)18(2)24(15-20-8-6-5-7-9-20)37-25(33)16-31-28(34)26-27(36-19(3)32)23(35-4)12-13-30-26/h5-14,18,24H,15-16H2,1-4H3,(H,31,34)
InChIKeyWDJABEBCSPZFGL-UHFFFAOYSA-N
MW508.55 g/mol
LogP4.15
Rot. Bonds10

About [3-(4-fluoro-2-methylphenyl)-1-phenylbutan-2-yl] 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate

[3-(4-fluoro-2-methylphenyl)-1-phenylbutan-2-yl] 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate (PubChem CID 142299078) has the molecular formula C28H29FN2O6 and a molecular weight of 508.55 g/mol. Its IUPAC name is [3-(4-fluoro-2-methylphenyl)-1-phenylbutan-2-yl] 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[3-(4-fluoro-2-methylphenyl)-1-phenylbutan-2-yl] 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate
PubChem CID142299078
Molecular FormulaC28H29FN2O6
Molecular Weight508.55 g/mol
Exact Mass508.20
IUPAC Name[3-(4-fluoro-2-methylphenyl)-1-phenylbutan-2-yl] 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate
SMILESCOc1ccnc(C(=O)NCC(=O)OC(Cc2ccccc2)C(C)c2ccc(F)cc2C)c1OC(C)=O
InChIInChI=1S/C28H29FN2O6/c1-17-14-21(29)10-11-22(17)18(2)24(15-20-8-6-5-7-9-20)37-25(33)16-31-28(34)26-27(36-19(3)32)23(35-4)12-13-30-26/h5-14,18,24H,15-16H2,1-4H3,(H,31,34)
InChIKeyWDJABEBCSPZFGL-UHFFFAOYSA-N
XLogP4.15
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(2,2-difluoroethoxy)-4-fluorophenyl]propan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate;phenol
CID 145115620
1-(4-fluoro-2-propoxyphenyl)propan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate
CID 155148772
1-(4-fluoro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate;phenol
CID 145115678
[(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]-3-methylbutanoate
CID 139473136
(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;1-fluoro-3-methylbenzene;1-(4-fluorophenyl)propan-2-yl propanoate
CID 145114250
[(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate
CID 134294302
3-(4-methoxy-2-methylphenyl)butan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 170314303
[(4R)-4-benzylhexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;1-fluoro-4-methylbenzene
CID 145115262
[(1S,2S)-1-(2,4-difluorophenyl)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121463752
(3S,4S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(4-fluoro-2-methylphenyl)-2,3,5-trimethylhexanoic acid
CID 170154925
(2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-[(3S)-3-(2-methylphenyl)butan-2-yl]amino]propanoic acid
CID 175784534
[(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate
CID 158905437

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluoro-2-methylphenyl)-1-phenylbutan-2-yl] 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate?
The IUPAC name of [3-(4-fluoro-2-methylphenyl)-1-phenylbutan-2-yl] 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate (CID 142299078) is [3-(4-fluoro-2-methylphenyl)-1-phenylbutan-2-yl] 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate.
What is the SMILES notation for [3-(4-fluoro-2-methylphenyl)-1-phenylbutan-2-yl] 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate?
The canonical SMILES for [3-(4-fluoro-2-methylphenyl)-1-phenylbutan-2-yl] 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate is COc1ccnc(C(=O)NCC(=O)OC(Cc2ccccc2)C(C)c2ccc(F)cc2C)c1OC(C)=O.
What is the InChIKey of [3-(4-fluoro-2-methylphenyl)-1-phenylbutan-2-yl] 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate?
The InChIKey is WDJABEBCSPZFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O6/c1-17-14-21(29)10-11-22(17)18(2)24(15-20-8-6-5-7-9-20)37-25(33)16-31-28(34)26-27(36-19(3)32)23(35-4)12-13-30-26/h5-14,18,24H,15-16H2,1-4H3,(H,31,34).
What are the key properties of [3-(4-fluoro-2-methylphenyl)-1-phenylbutan-2-yl] 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate?
[3-(4-fluoro-2-methylphenyl)-1-phenylbutan-2-yl] 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate has a molecular weight of 508.55 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluoro-2-methylphenyl)-1-phenylbutan-2-yl] 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate is sourced from PubChem (CID 142299078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).