2-[3-[1-[3-(3-ethenyl-4-fluorophenyl)benzoyl]piperidin-3-yl]phenoxy]-N-[2-(4-hydroxyphenyl)-3-oxocyclopropyl]-2-methylpropanamide

C39H37FN2O5 — CID 175623401

IUPAC2-[3-[1-[3-(3-ethenyl-4-fluorophenyl)benzoyl]piperidin-3-yl]phenoxy]-N-[2-(4-hydroxyphenyl)-3-oxocyclopropyl]-2-methylpropanamide
SMILESC=Cc1cc(-c2cccc(C(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NC5C(=O)C5c5ccc(O)cc5)c4)C3)c2)ccc1F
InChIInChI=1S/C39H37FN2O5/c1-4-24-20-28(15-18-33(24)40)26-8-5-10-29(21-26)37(45)42-19-7-11-30(23-42)27-9-6-12-32(22-27)47-39(2,3)38(46)41-35-34(36(35)44)25-13-16-31(43)17-14-25/h4-6,8-10,12-18,20-22,30,34-35,43H,1,7,11,19,23H2,2-3H3,(H,41,46)
InChIKeyIDRHTSSTEGKIOK-UHFFFAOYSA-N
MW632.73 g/mol
LogP6.87
Rot. Bonds9

About 2-[3-[1-[3-(3-ethenyl-4-fluorophenyl)benzoyl]piperidin-3-yl]phenoxy]-N-[2-(4-hydroxyphenyl)-3-oxocyclopropyl]-2-methylpropanamide

2-[3-[1-[3-(3-ethenyl-4-fluorophenyl)benzoyl]piperidin-3-yl]phenoxy]-N-[2-(4-hydroxyphenyl)-3-oxocyclopropyl]-2-methylpropanamide (PubChem CID 175623401) has the molecular formula C39H37FN2O5 and a molecular weight of 632.73 g/mol. Its IUPAC name is 2-[3-[1-[3-(3-ethenyl-4-fluorophenyl)benzoyl]piperidin-3-yl]phenoxy]-N-[2-(4-hydroxyphenyl)-3-oxocyclopropyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[3-[1-[3-(3-ethenyl-4-fluorophenyl)benzoyl]piperidin-3-yl]phenoxy]-N-[2-(4-hydroxyphenyl)-3-oxocyclopropyl]-2-methylpropanamide
PubChem CID175623401
Molecular FormulaC39H37FN2O5
Molecular Weight632.73 g/mol
Exact Mass632.27
IUPAC Name2-[3-[1-[3-(3-ethenyl-4-fluorophenyl)benzoyl]piperidin-3-yl]phenoxy]-N-[2-(4-hydroxyphenyl)-3-oxocyclopropyl]-2-methylpropanamide
SMILESC=Cc1cc(-c2cccc(C(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NC5C(=O)C5c5ccc(O)cc5)c4)C3)c2)ccc1F
InChIInChI=1S/C39H37FN2O5/c1-4-24-20-28(15-18-33(24)40)26-8-5-10-29(21-26)37(45)42-19-7-11-30(23-42)27-9-6-12-32(22-27)47-39(2,3)38(46)41-35-34(36(35)44)25-13-16-31(43)17-14-25/h4-6,8-10,12-18,20-22,30,34-35,43H,1,7,11,19,23H2,2-3H3,(H,41,46)
InChIKeyIDRHTSSTEGKIOK-UHFFFAOYSA-N
XLogP6.87
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.73
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(2-carboxypropan-2-yloxy)phenyl]piperidine-1-carboxylic acid
CID 18448442
[3-(4-chlorophenyl)azepan-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 121146689
2-methyl-2-[3-[1-(2-phenyl-5-propan-2-ylbenzoyl)piperidin-3-yl]phenoxy]propanoic acid
CID 168867875
2-[3-[1-[4-[(3S)-1-aminopyrrolidin-3-yl]oxy-3-cyclohexylbenzoyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 175451787
2-methyl-2-[3-(1-phenylmethoxycarbonylpiperidin-3-yl)phenoxy]propanoic acid
CID 68883968
2-[3-[(3R)-1-[(4-cyclopropylphenyl)methoxycarbonyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 10094616
2-methyl-2-[3-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10050148
2-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid
CID 68883538
(3-methoxyphenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 740543
1-[1-[3-(3,4-difluorophenyl)phenyl]ethenyl]-3-[3-(2,2-dimethylbut-3-enyl)phenyl]piperidine
CID 175623536
2-methyl-2-[3-[1-(3-phenylpropanoyl)piperidin-3-yl]phenoxy]propanoic acid
CID 11646898
2-[3-[1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 11582420

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[3-(3-ethenyl-4-fluorophenyl)benzoyl]piperidin-3-yl]phenoxy]-N-[2-(4-hydroxyphenyl)-3-oxocyclopropyl]-2-methylpropanamide?
The IUPAC name of 2-[3-[1-[3-(3-ethenyl-4-fluorophenyl)benzoyl]piperidin-3-yl]phenoxy]-N-[2-(4-hydroxyphenyl)-3-oxocyclopropyl]-2-methylpropanamide (CID 175623401) is 2-[3-[1-[3-(3-ethenyl-4-fluorophenyl)benzoyl]piperidin-3-yl]phenoxy]-N-[2-(4-hydroxyphenyl)-3-oxocyclopropyl]-2-methylpropanamide.
What is the SMILES notation for 2-[3-[1-[3-(3-ethenyl-4-fluorophenyl)benzoyl]piperidin-3-yl]phenoxy]-N-[2-(4-hydroxyphenyl)-3-oxocyclopropyl]-2-methylpropanamide?
The canonical SMILES for 2-[3-[1-[3-(3-ethenyl-4-fluorophenyl)benzoyl]piperidin-3-yl]phenoxy]-N-[2-(4-hydroxyphenyl)-3-oxocyclopropyl]-2-methylpropanamide is C=Cc1cc(-c2cccc(C(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NC5C(=O)C5c5ccc(O)cc5)c4)C3)c2)ccc1F.
What is the InChIKey of 2-[3-[1-[3-(3-ethenyl-4-fluorophenyl)benzoyl]piperidin-3-yl]phenoxy]-N-[2-(4-hydroxyphenyl)-3-oxocyclopropyl]-2-methylpropanamide?
The InChIKey is IDRHTSSTEGKIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37FN2O5/c1-4-24-20-28(15-18-33(24)40)26-8-5-10-29(21-26)37(45)42-19-7-11-30(23-42)27-9-6-12-32(22-27)47-39(2,3)38(46)41-35-34(36(35)44)25-13-16-31(43)17-14-25/h4-6,8-10,12-18,20-22,30,34-35,43H,1,7,11,19,23H2,2-3H3,(H,41,46).
What are the key properties of 2-[3-[1-[3-(3-ethenyl-4-fluorophenyl)benzoyl]piperidin-3-yl]phenoxy]-N-[2-(4-hydroxyphenyl)-3-oxocyclopropyl]-2-methylpropanamide?
2-[3-[1-[3-(3-ethenyl-4-fluorophenyl)benzoyl]piperidin-3-yl]phenoxy]-N-[2-(4-hydroxyphenyl)-3-oxocyclopropyl]-2-methylpropanamide has a molecular weight of 632.73 g/mol, XLogP of 6.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[3-(3-ethenyl-4-fluorophenyl)benzoyl]piperidin-3-yl]phenoxy]-N-[2-(4-hydroxyphenyl)-3-oxocyclopropyl]-2-methylpropanamide is sourced from PubChem (CID 175623401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).