N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide

C26H35FN2O2 — CID 129453555

IUPACN-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide
SMILESCN(C)CC(C)(C)CNC(=O)C1(Cc2cccc(-c3ccc(F)cc3)c2)CCOCC1
InChIInChI=1S/C26H35FN2O2/c1-25(2,19-29(3)4)18-28-24(30)26(12-14-31-15-13-26)17-20-6-5-7-22(16-20)21-8-10-23(27)11-9-21/h5-11,16H,12-15,17-19H2,1-4H3,(H,28,30)
InChIKeyBAGHFUUSKQACGF-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.54
Rot. Bonds8

About N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide

N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide (PubChem CID 129453555) has the molecular formula C26H35FN2O2 and a molecular weight of 426.58 g/mol. Its IUPAC name is N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide
PubChem CID129453555
Molecular FormulaC26H35FN2O2
Molecular Weight426.58 g/mol
Exact Mass426.27
IUPAC NameN-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide
SMILESCN(C)CC(C)(C)CNC(=O)C1(Cc2cccc(-c3ccc(F)cc3)c2)CCOCC1
InChIInChI=1S/C26H35FN2O2/c1-25(2,19-29(3)4)18-28-24(30)26(12-14-31-15-13-26)17-20-6-5-7-22(16-20)21-8-10-23(27)11-9-21/h5-11,16H,12-15,17-19H2,1-4H3,(H,28,30)
InChIKeyBAGHFUUSKQACGF-UHFFFAOYSA-N
XLogP4.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide?
The IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide (CID 129453555) is N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide is CN(C)CC(C)(C)CNC(=O)C1(Cc2cccc(-c3ccc(F)cc3)c2)CCOCC1.
What is the InChIKey of N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide?
The InChIKey is BAGHFUUSKQACGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O2/c1-25(2,19-29(3)4)18-28-24(30)26(12-14-31-15-13-26)17-20-6-5-7-22(16-20)21-8-10-23(27)11-9-21/h5-11,16H,12-15,17-19H2,1-4H3,(H,28,30).
What are the key properties of N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide?
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide has a molecular weight of 426.58 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 129453555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).