2,2,2-trifluoro-N-[2-oxo-2-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide

C20H17F6N3O3 — CID 159976252

IUPAC2,2,2-trifluoro-N-[2-oxo-2-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide
SMILESO=C(CNC(=O)C(F)(F)F)c1cnc(CC2(c3ccccc3OC(F)(F)F)CCC2)nc1
InChIInChI=1S/C20H17F6N3O3/c21-19(22,23)17(31)29-11-14(30)12-9-27-16(28-10-12)8-18(6-3-7-18)13-4-1-2-5-15(13)32-20(24,25)26/h1-2,4-5,9-10H,3,6-8,11H2,(H,29,31)
InChIKeyNEKIJWJMGYWFIK-UHFFFAOYSA-N
MW461.36 g/mol
LogP3.90
Rot. Bonds7

About 2,2,2-trifluoro-N-[2-oxo-2-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide

2,2,2-trifluoro-N-[2-oxo-2-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide (PubChem CID 159976252) has the molecular formula C20H17F6N3O3 and a molecular weight of 461.36 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-oxo-2-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-oxo-2-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide
PubChem CID159976252
Molecular FormulaC20H17F6N3O3
Molecular Weight461.36 g/mol
Exact Mass461.12
IUPAC Name2,2,2-trifluoro-N-[2-oxo-2-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide
SMILESO=C(CNC(=O)C(F)(F)F)c1cnc(CC2(c3ccccc3OC(F)(F)F)CCC2)nc1
InChIInChI=1S/C20H17F6N3O3/c21-19(22,23)17(31)29-11-14(30)12-9-27-16(28-10-12)8-18(6-3-7-18)13-4-1-2-5-15(13)32-20(24,25)26/h1-2,4-5,9-10H,3,6-8,11H2,(H,29,31)
InChIKeyNEKIJWJMGYWFIK-UHFFFAOYSA-N
XLogP3.90
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-[[1-(2-chloro-4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide
CID 159016659
2,2,2-trifluoro-N-[2-[2-[[1-(4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide
CID 159975321
N-[2-[2-[[1-(2,6-dichlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide
CID 159031367
2-amino-1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide
CID 158252536
2-amino-1-[2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate
CID 160810535
2-amino-1-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide
CID 162203534
N'-(2,2-difluoroacetyl)-2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane
CID 145295819
1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carbonitrile;1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide
CID 159463673
1-[2-(trifluoromethoxy)phenyl]cyclopentan-1-ol
CID 55115980
1-[2-(trifluoromethoxy)phenyl]cyclobutan-1-amine;hydrochloride
CID 129033013
1-[2-(trifluoromethoxy)phenyl]cycloheptan-1-ol
CID 62789057
methyl N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]carbamate
CID 110477745

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-oxo-2-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-oxo-2-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide (CID 159976252) is 2,2,2-trifluoro-N-[2-oxo-2-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-oxo-2-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-oxo-2-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide is O=C(CNC(=O)C(F)(F)F)c1cnc(CC2(c3ccccc3OC(F)(F)F)CCC2)nc1.
What is the InChIKey of 2,2,2-trifluoro-N-[2-oxo-2-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide?
The InChIKey is NEKIJWJMGYWFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N3O3/c21-19(22,23)17(31)29-11-14(30)12-9-27-16(28-10-12)8-18(6-3-7-18)13-4-1-2-5-15(13)32-20(24,25)26/h1-2,4-5,9-10H,3,6-8,11H2,(H,29,31).
What are the key properties of 2,2,2-trifluoro-N-[2-oxo-2-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide?
2,2,2-trifluoro-N-[2-oxo-2-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide has a molecular weight of 461.36 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-oxo-2-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide is sourced from PubChem (CID 159976252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).