N-[4-cyclobutyl-3-[difluoro(phenyl)methyl]-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide

C21H23F4N3O — CID 169169274

IUPACN-[4-cyclobutyl-3-[difluoro(phenyl)methyl]-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide
SMILESCn1nc(C(F)(F)c2ccccc2)c(C2CCC2)c1NC(=O)CC1CC(F)(F)C1
InChIInChI=1S/C21H23F4N3O/c1-28-19(26-16(29)10-13-11-20(22,23)12-13)17(14-6-5-7-14)18(27-28)21(24,25)15-8-3-2-4-9-15/h2-4,8-9,13-14H,5-7,10-12H2,1H3,(H,26,29)
InChIKeyRLLWQBOFOPLBGK-UHFFFAOYSA-N
MW409.43 g/mol
LogP5.20
Rot. Bonds6

About N-[4-cyclobutyl-3-[difluoro(phenyl)methyl]-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide

N-[4-cyclobutyl-3-[difluoro(phenyl)methyl]-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide (PubChem CID 169169274) has the molecular formula C21H23F4N3O and a molecular weight of 409.43 g/mol. Its IUPAC name is N-[4-cyclobutyl-3-[difluoro(phenyl)methyl]-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide.

Molecular Properties

Compound NameN-[4-cyclobutyl-3-[difluoro(phenyl)methyl]-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide
PubChem CID169169274
Molecular FormulaC21H23F4N3O
Molecular Weight409.43 g/mol
Exact Mass409.18
IUPAC NameN-[4-cyclobutyl-3-[difluoro(phenyl)methyl]-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide
SMILESCn1nc(C(F)(F)c2ccccc2)c(C2CCC2)c1NC(=O)CC1CC(F)(F)C1
InChIInChI=1S/C21H23F4N3O/c1-28-19(26-16(29)10-13-11-20(22,23)12-13)17(14-6-5-7-14)18(27-28)21(24,25)15-8-3-2-4-9-15/h2-4,8-9,13-14H,5-7,10-12H2,1H3,(H,26,29)
InChIKeyRLLWQBOFOPLBGK-UHFFFAOYSA-N
XLogP5.20
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.43
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyclobutyl-3-[difluoro(phenyl)methyl]-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide?
The IUPAC name of N-[4-cyclobutyl-3-[difluoro(phenyl)methyl]-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide (CID 169169274) is N-[4-cyclobutyl-3-[difluoro(phenyl)methyl]-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide.
What is the SMILES notation for N-[4-cyclobutyl-3-[difluoro(phenyl)methyl]-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide?
The canonical SMILES for N-[4-cyclobutyl-3-[difluoro(phenyl)methyl]-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide is Cn1nc(C(F)(F)c2ccccc2)c(C2CCC2)c1NC(=O)CC1CC(F)(F)C1.
What is the InChIKey of N-[4-cyclobutyl-3-[difluoro(phenyl)methyl]-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide?
The InChIKey is RLLWQBOFOPLBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N3O/c1-28-19(26-16(29)10-13-11-20(22,23)12-13)17(14-6-5-7-14)18(27-28)21(24,25)15-8-3-2-4-9-15/h2-4,8-9,13-14H,5-7,10-12H2,1H3,(H,26,29).
What are the key properties of N-[4-cyclobutyl-3-[difluoro(phenyl)methyl]-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide?
N-[4-cyclobutyl-3-[difluoro(phenyl)methyl]-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide has a molecular weight of 409.43 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclobutyl-3-[difluoro(phenyl)methyl]-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide is sourced from PubChem (CID 169169274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).