N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide

C25H34FN3O2 — CID 110088092

IUPACN-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
SMILESCN(C)CC(C)(C)CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2F)CCOCC1
InChIInChI=1S/C25H34FN3O2/c1-24(2,18-29(3)4)17-28-23(30)25(9-12-31-13-10-25)15-20-8-7-19(14-22(20)26)21-6-5-11-27-16-21/h5-8,11,14,16H,9-10,12-13,15,17-18H2,1-4H3,(H,28,30)
InChIKeyFUJYQUPYICGZOX-UHFFFAOYSA-N
MW427.56 g/mol
LogP3.93
Rot. Bonds8

About N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide

N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide (PubChem CID 110088092) has the molecular formula C25H34FN3O2 and a molecular weight of 427.56 g/mol. Its IUPAC name is N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
PubChem CID110088092
Molecular FormulaC25H34FN3O2
Molecular Weight427.56 g/mol
Exact Mass427.26
IUPAC NameN-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
SMILESCN(C)CC(C)(C)CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2F)CCOCC1
InChIInChI=1S/C25H34FN3O2/c1-24(2,18-29(3)4)17-28-23(30)25(9-12-31-13-10-25)15-20-8-7-19(14-22(20)26)21-6-5-11-27-16-21/h5-8,11,14,16H,9-10,12-13,15,17-18H2,1-4H3,(H,28,30)
InChIKeyFUJYQUPYICGZOX-UHFFFAOYSA-N
XLogP3.93
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
The IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide (CID 110088092) is N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide is CN(C)CC(C)(C)CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2F)CCOCC1.
What is the InChIKey of N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
The InChIKey is FUJYQUPYICGZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O2/c1-24(2,18-29(3)4)17-28-23(30)25(9-12-31-13-10-25)15-20-8-7-19(14-22(20)26)21-6-5-11-27-16-21/h5-8,11,14,16H,9-10,12-13,15,17-18H2,1-4H3,(H,28,30).
What are the key properties of N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide has a molecular weight of 427.56 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 110088092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).