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

C26H34F2N2O2 — CID 129457123

IUPAC4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]oxane-4-carboxamide
SMILESCN(C)CC(C)(C)CNC(=O)C1(Cc2cccc(-c3ccc(F)c(F)c3)c2)CCOCC1
InChIInChI=1S/C26H34F2N2O2/c1-25(2,18-30(3)4)17-29-24(31)26(10-12-32-13-11-26)16-19-6-5-7-20(14-19)21-8-9-22(27)23(28)15-21/h5-9,14-15H,10-13,16-18H2,1-4H3,(H,29,31)
InChIKeyOFVRRMIOCUKPLY-UHFFFAOYSA-N
MW444.57 g/mol
LogP4.68
Rot. Bonds8

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

4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]oxane-4-carboxamide (PubChem CID 129457123) has the molecular formula C26H34F2N2O2 and a molecular weight of 444.57 g/mol. Its IUPAC name is 4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]oxane-4-carboxamide
PubChem CID129457123
Molecular FormulaC26H34F2N2O2
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Name4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]oxane-4-carboxamide
SMILESCN(C)CC(C)(C)CNC(=O)C1(Cc2cccc(-c3ccc(F)c(F)c3)c2)CCOCC1
InChIInChI=1S/C26H34F2N2O2/c1-25(2,18-30(3)4)17-29-24(31)26(10-12-32-13-11-26)16-19-6-5-7-20(14-19)21-8-9-22(27)23(28)15-21/h5-9,14-15H,10-13,16-18H2,1-4H3,(H,29,31)
InChIKeyOFVRRMIOCUKPLY-UHFFFAOYSA-N
XLogP4.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]oxane-4-carboxamide with MolForge

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Related Compounds

N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide
CID 129453555
4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[(2S)-2-hydroxypropyl]oxane-4-carboxamide
CID 124938700
4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-(2-hydroxyethyl)oxane-4-carboxamide
CID 110082374
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110088092
4-[[4-(3,4-difluorophenyl)phenyl]methyl]-N-(2-hydroxyethyl)oxane-4-carboxamide
CID 110082611
4-[[4-(3,4-difluorophenyl)phenyl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide
CID 110082612
N-[(4-fluorophenyl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 129458157
N-(2-hydroxypropyl)-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 110083079
N-[(2-fluorophenyl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 129458844
N-[2-(cyclohexen-1-yl)ethyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide
CID 129459873
N-(2-acetamidoethyl)-4-[[3-(3,5-dimethylphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129455278
4-(aminomethyl)-N-(2,2-dimethyl-3-phenylpropyl)oxane-4-carboxamide
CID 120933958

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]oxane-4-carboxamide?
The IUPAC name of 4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]oxane-4-carboxamide (CID 129457123) is 4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]oxane-4-carboxamide?
The canonical SMILES for 4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]oxane-4-carboxamide is CN(C)CC(C)(C)CNC(=O)C1(Cc2cccc(-c3ccc(F)c(F)c3)c2)CCOCC1.
What is the InChIKey of 4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]oxane-4-carboxamide?
The InChIKey is OFVRRMIOCUKPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N2O2/c1-25(2,18-30(3)4)17-29-24(31)26(10-12-32-13-11-26)16-19-6-5-7-20(14-19)21-8-9-22(27)23(28)15-21/h5-9,14-15H,10-13,16-18H2,1-4H3,(H,29,31).
What are the key properties of 4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]oxane-4-carboxamide?
4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]oxane-4-carboxamide has a molecular weight of 444.57 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]oxane-4-carboxamide is sourced from PubChem (CID 129457123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).