N-[2-[2-[[1-(2-chloro-4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide

C19H16ClF4N3O2 — CID 159016659

IUPACN-[2-[2-[[1-(2-chloro-4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide
SMILESO=C(CNC(=O)C(F)(F)F)c1cnc(CC2(c3ccc(F)cc3Cl)CCC2)nc1
InChIInChI=1S/C19H16ClF4N3O2/c20-14-6-12(21)2-3-13(14)18(4-1-5-18)7-16-25-8-11(9-26-16)15(28)10-27-17(29)19(22,23)24/h2-3,6,8-9H,1,4-5,7,10H2,(H,27,29)
InChIKeyWBSLCOFRKRSFDY-UHFFFAOYSA-N
MW429.80 g/mol
LogP3.79
Rot. Bonds6

About N-[2-[2-[[1-(2-chloro-4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide

N-[2-[2-[[1-(2-chloro-4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide (PubChem CID 159016659) has the molecular formula C19H16ClF4N3O2 and a molecular weight of 429.80 g/mol. Its IUPAC name is N-[2-[2-[[1-(2-chloro-4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[2-[[1-(2-chloro-4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide
PubChem CID159016659
Molecular FormulaC19H16ClF4N3O2
Molecular Weight429.80 g/mol
Exact Mass429.09
IUPAC NameN-[2-[2-[[1-(2-chloro-4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide
SMILESO=C(CNC(=O)C(F)(F)F)c1cnc(CC2(c3ccc(F)cc3Cl)CCC2)nc1
InChIInChI=1S/C19H16ClF4N3O2/c20-14-6-12(21)2-3-13(14)18(4-1-5-18)7-16-25-8-11(9-26-16)15(28)10-27-17(29)19(22,23)24/h2-3,6,8-9H,1,4-5,7,10H2,(H,27,29)
InChIKeyWBSLCOFRKRSFDY-UHFFFAOYSA-N
XLogP3.79
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.80
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide
CID 160601199
2,2,2-trifluoro-N-[2-[2-[[1-(4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide
CID 159975321
2,2,2-trifluoro-N-[2-oxo-2-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide
CID 159976252
N-[2-[2-[[1-(3-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-[2-[[1-(3-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 159319150
N-[2-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide
CID 158160997
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-(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-[[1-(2,6-dichlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide
CID 159031367
2-amino-1-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide
CID 160979887
[1-(2-chloro-4-fluorophenyl)cyclobutyl]methanol
CID 131026964
2-amino-1-[2-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone
CID 157198296
2-amino-1-[2-[(1-thiophen-3-ylcyclobutyl)methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-oxo-2-[2-[(1-thiophen-3-ylcyclobutyl)methyl]pyrimidin-5-yl]ethyl]acetamide
CID 160891675

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[1-(2-chloro-4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[2-[[1-(2-chloro-4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide (CID 159016659) is N-[2-[2-[[1-(2-chloro-4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[2-[[1-(2-chloro-4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[2-[[1-(2-chloro-4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide is O=C(CNC(=O)C(F)(F)F)c1cnc(CC2(c3ccc(F)cc3Cl)CCC2)nc1.
What is the InChIKey of N-[2-[2-[[1-(2-chloro-4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide?
The InChIKey is WBSLCOFRKRSFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF4N3O2/c20-14-6-12(21)2-3-13(14)18(4-1-5-18)7-16-25-8-11(9-26-16)15(28)10-27-17(29)19(22,23)24/h2-3,6,8-9H,1,4-5,7,10H2,(H,27,29).
What are the key properties of N-[2-[2-[[1-(2-chloro-4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide?
N-[2-[2-[[1-(2-chloro-4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide has a molecular weight of 429.80 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[1-(2-chloro-4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 159016659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).