tert-butyl 5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C25H32FN3O4 — CID 123839407

IUPACtert-butyl 5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCN(C)C(=O)c1ccc(-c2ccc(C3OC(C)(C)N(C(=O)OC(C)(C)C)C3CF)cc2)cn1
InChIInChI=1S/C25H32FN3O4/c1-24(2,3)33-23(31)29-20(14-26)21(32-25(29,4)5)17-10-8-16(9-11-17)18-12-13-19(27-15-18)22(30)28(6)7/h8-13,15,20-21H,14H2,1-7H3
InChIKeySQALBCYYXPSONH-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.83
Rot. Bonds4

About tert-butyl 5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 123839407) has the molecular formula C25H32FN3O4 and a molecular weight of 457.55 g/mol. Its IUPAC name is tert-butyl 5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID123839407
Molecular FormulaC25H32FN3O4
Molecular Weight457.55 g/mol
Exact Mass457.24
IUPAC Nametert-butyl 5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCN(C)C(=O)c1ccc(-c2ccc(C3OC(C)(C)N(C(=O)OC(C)(C)C)C3CF)cc2)cn1
InChIInChI=1S/C25H32FN3O4/c1-24(2,3)33-23(31)29-20(14-26)21(32-25(29,4)5)17-10-8-16(9-11-17)18-12-13-19(27-15-18)22(30)28(6)7/h8-13,15,20-21H,14H2,1-7H3
InChIKeySQALBCYYXPSONH-UHFFFAOYSA-N
XLogP4.83
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

Methyl 4-{7-oxo-7-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]heptyl}benzoate
CID 16736444
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CID 24686057
N,N-dimethyl-5-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]pyridine-2-carboxamide
CID 66662666
1-[2-[4-[(Dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one
CID 91759552
[2-[4-(2-Acetamidoethyl)phenyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 9467964
US8609678, N-(7-(hydroxyamino)-7-oxoheptyl)-4-(1-methoxy-1-(pyridin-2-yl)ethyl)-N-methylbenzamide [125]
CID 58536943
US8609678, 4-((4-fluorophenyl)(methoxy)(pyridin-2-yl)methyl)-N-(7-(hydroxyamino)-7-oxoheptyl)-N-methylbenzamide [143]
CID 58537014
5-(5-Fluoro-pyridin-2-ylmethoxy)-2-[2-(2-methyl-4-pyrrolidin-1-ylmethyl-phenyl)-2-oxo-ethyl]-2H-pyridazin-3-one
CID 71731046
4-(5-Fluoro-pyridin-2-ylmethoxy)-1-[2-(2-methyl-4-pyrrolidin-1-ylmethyl-phenyl)-2-oxo-ethyl]-1H-pyridin-2-one
CID 86695565
Methyl 5-[4-[cyclopropyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]phenyl]pyridine-2-carboxylate
CID 89995616
4-[(5-Fluoro-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(piperidin-1-ylmethyl)phenyl]-2-oxoethyl]pyridin-2-one
CID 91759549
4-[(5-fluoro-2-pyridinyl)methoxy]-1-[2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one
CID 91759551

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 123839407) is tert-butyl 5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CN(C)C(=O)c1ccc(-c2ccc(C3OC(C)(C)N(C(=O)OC(C)(C)C)C3CF)cc2)cn1.
What is the InChIKey of tert-butyl 5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is SQALBCYYXPSONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O4/c1-24(2,3)33-23(31)29-20(14-26)21(32-25(29,4)5)17-10-8-16(9-11-17)18-12-13-19(27-15-18)22(30)28(6)7/h8-13,15,20-21H,14H2,1-7H3.
What are the key properties of tert-butyl 5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 457.55 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 123839407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).