N-[2-(cyclohexen-1-yl)ethyl]-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide

C28H34FNO3 — CID 129453770

IUPACN-[2-(cyclohexen-1-yl)ethyl]-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
SMILESCOc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCC3=CCCCC3)CCOCC2)cc1
InChIInChI=1S/C28H34FNO3/c1-32-26-12-11-24(29)19-25(26)23-9-7-22(8-10-23)20-28(14-17-33-18-15-28)27(31)30-16-13-21-5-3-2-4-6-21/h5,7-12,19H,2-4,6,13-18,20H2,1H3,(H,30,31)
InChIKeyBQVPNUKQUNSKRK-UHFFFAOYSA-N
MW451.58 g/mol
LogP5.85
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide (PubChem CID 129453770) has the molecular formula C28H34FNO3 and a molecular weight of 451.58 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
PubChem CID129453770
Molecular FormulaC28H34FNO3
Molecular Weight451.58 g/mol
Exact Mass451.25
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
SMILESCOc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCC3=CCCCC3)CCOCC2)cc1
InChIInChI=1S/C28H34FNO3/c1-32-26-12-11-24(29)19-25(26)23-9-7-22(8-10-23)20-28(14-17-33-18-15-28)27(31)30-16-13-21-5-3-2-4-6-21/h5,7-12,19H,2-4,6,13-18,20H2,1H3,(H,30,31)
InChIKeyBQVPNUKQUNSKRK-UHFFFAOYSA-N
XLogP5.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.58
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(cyclohexen-1-yl)ethyl]-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide with MolForge

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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-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide
CID 129459873
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-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-(2-piperidin-1-ylsulfonylethyl)oxane-4-carboxamide
CID 110075926
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-(2-methoxyphenyl)phenyl]methyl]-N-propyloxane-4-carboxamide
CID 110082574
4-[[4-(2-methoxyphenyl)phenyl]methyl]-N-(2-piperidin-1-ylethyl)oxane-4-carboxamide
CID 129455548
N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129457212
N-cyclopentyl-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129458761
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 110075927

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide (CID 129453770) is N-[2-(cyclohexen-1-yl)ethyl]-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide is COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCC3=CCCCC3)CCOCC2)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide?
The InChIKey is BQVPNUKQUNSKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FNO3/c1-32-26-12-11-24(29)19-25(26)23-9-7-22(8-10-23)20-28(14-17-33-18-15-28)27(31)30-16-13-21-5-3-2-4-6-21/h5,7-12,19H,2-4,6,13-18,20H2,1H3,(H,30,31).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide has a molecular weight of 451.58 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 129453770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).