N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)oxane-4-carboxamide

C26H33FN2O3 — CID 100683600

IUPACN-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)oxane-4-carboxamide
SMILESO=C(Nc1ccc(OCCN2CCCCCC2)cc1)C1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C26H33FN2O3/c27-22-7-5-21(6-8-22)26(13-18-31-19-14-26)25(30)28-23-9-11-24(12-10-23)32-20-17-29-15-3-1-2-4-16-29/h5-12H,1-4,13-20H2,(H,28,30)
InChIKeyZNANTQOHMZLHJY-UHFFFAOYSA-N
MW440.56 g/mol
LogP4.77
Rot. Bonds7

About N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)oxane-4-carboxamide

N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)oxane-4-carboxamide (PubChem CID 100683600) has the molecular formula C26H33FN2O3 and a molecular weight of 440.56 g/mol. Its IUPAC name is N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)oxane-4-carboxamide
PubChem CID100683600
Molecular FormulaC26H33FN2O3
Molecular Weight440.56 g/mol
Exact Mass440.25
IUPAC NameN-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)oxane-4-carboxamide
SMILESO=C(Nc1ccc(OCCN2CCCCCC2)cc1)C1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C26H33FN2O3/c27-22-7-5-21(6-8-22)26(13-18-31-19-14-26)25(30)28-23-9-11-24(12-10-23)32-20-17-29-15-3-1-2-4-16-29/h5-12H,1-4,13-20H2,(H,28,30)
InChIKeyZNANTQOHMZLHJY-UHFFFAOYSA-N
XLogP4.77
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-N-[4-(3-morpholin-4-ylpropoxy)phenyl]cyclopentane-1-carboxamide
CID 100664752
4-phenyl-N-[4-(3-piperidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 100679278
4-(4-fluorophenyl)-N-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]oxane-4-carboxamide
CID 100683391
4-(4-fluorophenyl)-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide
CID 100683737
4-(3-methylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide
CID 100680832
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide
CID 100669515
1-(4-chlorophenyl)-N-[4-(2-morpholin-4-ylethoxy)phenyl]cyclopentane-1-carboxamide
CID 100665527
1-(4-fluorophenyl)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]cyclohexane-1-carboxamide
CID 100674043
4-(2,4-dichlorophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide
CID 100686326
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
CID 100673262
N-[4-[3-(azepan-1-yl)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide
CID 100658483
N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-(4-methylphenyl)oxane-4-carboxamide
CID 100681752

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)oxane-4-carboxamide?
The IUPAC name of N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)oxane-4-carboxamide (CID 100683600) is N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)oxane-4-carboxamide.
What is the SMILES notation for N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)oxane-4-carboxamide?
The canonical SMILES for N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)oxane-4-carboxamide is O=C(Nc1ccc(OCCN2CCCCCC2)cc1)C1(c2ccc(F)cc2)CCOCC1.
What is the InChIKey of N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)oxane-4-carboxamide?
The InChIKey is ZNANTQOHMZLHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O3/c27-22-7-5-21(6-8-22)26(13-18-31-19-14-26)25(30)28-23-9-11-24(12-10-23)32-20-17-29-15-3-1-2-4-16-29/h5-12H,1-4,13-20H2,(H,28,30).
What are the key properties of N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)oxane-4-carboxamide?
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)oxane-4-carboxamide has a molecular weight of 440.56 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)oxane-4-carboxamide is sourced from PubChem (CID 100683600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).