N-[2-(cyclohexen-1-yl)ethyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide

C27H32FNO2 — CID 129459873

IUPACN-[2-(cyclohexen-1-yl)ethyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1(Cc2cccc(-c3ccc(F)cc3)c2)CCOCC1
InChIInChI=1S/C27H32FNO2/c28-25-11-9-23(10-12-25)24-8-4-7-22(19-24)20-27(14-17-31-18-15-27)26(30)29-16-13-21-5-2-1-3-6-21/h4-5,7-12,19H,1-3,6,13-18,20H2,(H,29,30)
InChIKeyZAZCUSAOIYYNMT-UHFFFAOYSA-N
MW421.56 g/mol
LogP5.84
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide (PubChem CID 129459873) has the molecular formula C27H32FNO2 and a molecular weight of 421.56 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide
PubChem CID129459873
Molecular FormulaC27H32FNO2
Molecular Weight421.56 g/mol
Exact Mass421.24
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1(Cc2cccc(-c3ccc(F)cc3)c2)CCOCC1
InChIInChI=1S/C27H32FNO2/c28-25-11-9-23(10-12-25)24-8-4-7-22(19-24)20-27(14-17-31-18-15-27)26(30)29-16-13-21-5-2-1-3-6-21/h4-5,7-12,19H,1-3,6,13-18,20H2,(H,29,30)
InChIKeyZAZCUSAOIYYNMT-UHFFFAOYSA-N
XLogP5.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129453770
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide
CID 129453555
N-[(4-fluorophenyl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 129458157
4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-(2-hydroxyethyl)oxane-4-carboxamide
CID 110082374
4-[[3-(4-methoxyphenyl)phenyl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide
CID 110075872
N-(2-phenylethyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 129455017
4-[[4-(3,4-difluorophenyl)phenyl]methyl]-N-(2-hydroxyethyl)oxane-4-carboxamide
CID 110082611
N-(2-morpholin-4-ylethyl)-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 110088142
N-(2-acetamidoethyl)-4-[[3-(3,5-dimethylphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129455278
4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[(2S)-2-hydroxypropyl]oxane-4-carboxamide
CID 124938700
4-[[4-(3,4-difluorophenyl)phenyl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide
CID 110082612
N-[(3-fluorophenyl)methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 129457932

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide (CID 129459873) is N-[2-(cyclohexen-1-yl)ethyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide is O=C(NCCC1=CCCCC1)C1(Cc2cccc(-c3ccc(F)cc3)c2)CCOCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide?
The InChIKey is ZAZCUSAOIYYNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FNO2/c28-25-11-9-23(10-12-25)24-8-4-7-22(19-24)20-27(14-17-31-18-15-27)26(30)29-16-13-21-5-2-1-3-6-21/h4-5,7-12,19H,1-3,6,13-18,20H2,(H,29,30).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide has a molecular weight of 421.56 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 129459873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).