4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[(3R)-oxan-3-yl]oxane-4-carboxamide

C25H30FNO4 — CID 129457040

IUPAC4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[(3R)-oxan-3-yl]oxane-4-carboxamide
SMILESCOc1ccc(F)cc1-c1cccc(CC2(C(=O)N[C@@H]3CCCOC3)CCOCC2)c1
InChIInChI=1S/C25H30FNO4/c1-29-23-8-7-20(26)15-22(23)19-5-2-4-18(14-19)16-25(9-12-30-13-10-25)24(28)27-21-6-3-11-31-17-21/h2,4-5,7-8,14-15,21H,3,6,9-13,16-17H2,1H3,(H,27,28)/t21-/m1/s1
InChIKeyNXZSNPMYPBOOBR-OAQYLSRUSA-N
MW427.52 g/mol
LogP4.14
Rot. Bonds6

About 4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[(3R)-oxan-3-yl]oxane-4-carboxamide

4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[(3R)-oxan-3-yl]oxane-4-carboxamide (PubChem CID 129457040) has the molecular formula C25H30FNO4 and a molecular weight of 427.52 g/mol. Its IUPAC name is 4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[(3R)-oxan-3-yl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[(3R)-oxan-3-yl]oxane-4-carboxamide
PubChem CID129457040
Molecular FormulaC25H30FNO4
Molecular Weight427.52 g/mol
Exact Mass427.22
IUPAC Name4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[(3R)-oxan-3-yl]oxane-4-carboxamide
SMILESCOc1ccc(F)cc1-c1cccc(CC2(C(=O)N[C@@H]3CCCOC3)CCOCC2)c1
InChIInChI=1S/C25H30FNO4/c1-29-23-8-7-20(26)15-22(23)19-5-2-4-18(14-19)16-25(9-12-30-13-10-25)24(28)27-21-6-3-11-31-17-21/h2,4-5,7-8,14-15,21H,3,6,9-13,16-17H2,1H3,(H,27,28)/t21-/m1/s1
InChIKeyNXZSNPMYPBOOBR-OAQYLSRUSA-N
XLogP4.14
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129458761
4-[[4-(2-methoxyphenyl)phenyl]methyl]-N-[(3S)-oxan-3-yl]oxane-4-carboxamide
CID 129458009
N-ethyl-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 110082361
N-[(2S)-butan-2-yl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 124938836
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129456443
N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129457212
N-[(3R)-1,1-dioxothiolan-3-yl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129459310
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 110075927
N-butan-2-yl-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 110082331
N-(2-methoxyethyl)-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 95805201
N-(2-acetamidoethyl)-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 155983023
N-[3-(dimethylamino)propyl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 110087861

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[(3R)-oxan-3-yl]oxane-4-carboxamide?
The IUPAC name of 4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[(3R)-oxan-3-yl]oxane-4-carboxamide (CID 129457040) is 4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[(3R)-oxan-3-yl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[(3R)-oxan-3-yl]oxane-4-carboxamide?
The canonical SMILES for 4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[(3R)-oxan-3-yl]oxane-4-carboxamide is COc1ccc(F)cc1-c1cccc(CC2(C(=O)N[C@@H]3CCCOC3)CCOCC2)c1.
What is the InChIKey of 4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[(3R)-oxan-3-yl]oxane-4-carboxamide?
The InChIKey is NXZSNPMYPBOOBR-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H30FNO4/c1-29-23-8-7-20(26)15-22(23)19-5-2-4-18(14-19)16-25(9-12-30-13-10-25)24(28)27-21-6-3-11-31-17-21/h2,4-5,7-8,14-15,21H,3,6,9-13,16-17H2,1H3,(H,27,28)/t21-/m1/s1.
What are the key properties of 4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[(3R)-oxan-3-yl]oxane-4-carboxamide?
4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[(3R)-oxan-3-yl]oxane-4-carboxamide has a molecular weight of 427.52 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[(3R)-oxan-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 129457040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).