4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-(2-piperidin-1-ylsulfonylethyl)oxane-4-carboxamide

C27H35FN2O5S — CID 110075926

IUPAC4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-(2-piperidin-1-ylsulfonylethyl)oxane-4-carboxamide
SMILESCOc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCS(=O)(=O)N3CCCCC3)CCOCC2)cc1
InChIInChI=1S/C27H35FN2O5S/c1-34-25-10-9-23(28)19-24(25)22-7-5-21(6-8-22)20-27(11-16-35-17-12-27)26(31)29-13-18-36(32,33)30-14-3-2-4-15-30/h5-10,19H,2-4,11-18,20H2,1H3,(H,29,31)
InChIKeyYBAOZTDYNFOBLC-UHFFFAOYSA-N
MW518.65 g/mol
LogP3.77
Rot. Bonds9

About 4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-(2-piperidin-1-ylsulfonylethyl)oxane-4-carboxamide

4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-(2-piperidin-1-ylsulfonylethyl)oxane-4-carboxamide (PubChem CID 110075926) has the molecular formula C27H35FN2O5S and a molecular weight of 518.65 g/mol. Its IUPAC name is 4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-(2-piperidin-1-ylsulfonylethyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-(2-piperidin-1-ylsulfonylethyl)oxane-4-carboxamide
PubChem CID110075926
Molecular FormulaC27H35FN2O5S
Molecular Weight518.65 g/mol
Exact Mass518.23
IUPAC Name4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-(2-piperidin-1-ylsulfonylethyl)oxane-4-carboxamide
SMILESCOc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCS(=O)(=O)N3CCCCC3)CCOCC2)cc1
InChIInChI=1S/C27H35FN2O5S/c1-34-25-10-9-23(28)19-24(25)22-7-5-21(6-8-22)20-27(11-16-35-17-12-27)26(31)29-13-18-36(32,33)30-14-3-2-4-15-30/h5-10,19H,2-4,11-18,20H2,1H3,(H,29,31)
InChIKeyYBAOZTDYNFOBLC-UHFFFAOYSA-N
XLogP3.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-acetamidoethyl)-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 155983023
N-[2-(cyclohexen-1-yl)ethyl]-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129453770
4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[(2S)-2-hydroxypropyl]oxane-4-carboxamide
CID 124974447
4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[(2R)-2-hydroxypropyl]oxane-4-carboxamide
CID 124974448
4-[[4-(2-methoxyphenyl)phenyl]methyl]-N-(2-piperidin-1-ylethyl)oxane-4-carboxamide
CID 129455548
4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-(1-methoxypropan-2-yl)oxane-4-carboxamide
CID 132766427
N-ethyl-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 110082361
[4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxan-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 110082584
N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129457212
4-[[4-(2-methoxyphenyl)phenyl]methyl]-N-propyloxane-4-carboxamide
CID 110082574
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 110075927
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129456443

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-(2-piperidin-1-ylsulfonylethyl)oxane-4-carboxamide?
The IUPAC name of 4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-(2-piperidin-1-ylsulfonylethyl)oxane-4-carboxamide (CID 110075926) is 4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-(2-piperidin-1-ylsulfonylethyl)oxane-4-carboxamide.
What is the SMILES notation for 4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-(2-piperidin-1-ylsulfonylethyl)oxane-4-carboxamide?
The canonical SMILES for 4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-(2-piperidin-1-ylsulfonylethyl)oxane-4-carboxamide is COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCS(=O)(=O)N3CCCCC3)CCOCC2)cc1.
What is the InChIKey of 4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-(2-piperidin-1-ylsulfonylethyl)oxane-4-carboxamide?
The InChIKey is YBAOZTDYNFOBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O5S/c1-34-25-10-9-23(28)19-24(25)22-7-5-21(6-8-22)20-27(11-16-35-17-12-27)26(31)29-13-18-36(32,33)30-14-3-2-4-15-30/h5-10,19H,2-4,11-18,20H2,1H3,(H,29,31).
What are the key properties of 4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-(2-piperidin-1-ylsulfonylethyl)oxane-4-carboxamide?
4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-(2-piperidin-1-ylsulfonylethyl)oxane-4-carboxamide has a molecular weight of 518.65 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-(2-piperidin-1-ylsulfonylethyl)oxane-4-carboxamide is sourced from PubChem (CID 110075926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).