N-(4-cyclobutyl-5-cyclohexyl-2-methylpyrazol-3-yl)-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide

C20H27F4N3O — CID 172633777

IUPACN-(4-cyclobutyl-5-cyclohexyl-2-methylpyrazol-3-yl)-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide
SMILESCn1nc(C2CCCCC2)c(C2CCC2)c1NC(=O)C[C@H]1CC(F)(F)C1(F)F
InChIInChI=1S/C20H27F4N3O/c1-27-18(25-15(28)10-14-11-19(21,22)20(14,23)24)16(12-8-5-9-12)17(26-27)13-6-3-2-4-7-13/h12-14H,2-11H2,1H3,(H,25,28)/t14-/m0/s1
InChIKeyKFPYZPQJYWGLJH-AWEZNQCLSA-N
MW401.45 g/mol
LogP5.35
Rot. Bonds5

About N-(4-cyclobutyl-5-cyclohexyl-2-methylpyrazol-3-yl)-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide

N-(4-cyclobutyl-5-cyclohexyl-2-methylpyrazol-3-yl)-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide (PubChem CID 172633777) has the molecular formula C20H27F4N3O and a molecular weight of 401.45 g/mol. Its IUPAC name is N-(4-cyclobutyl-5-cyclohexyl-2-methylpyrazol-3-yl)-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide.

Molecular Properties

Compound NameN-(4-cyclobutyl-5-cyclohexyl-2-methylpyrazol-3-yl)-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide
PubChem CID172633777
Molecular FormulaC20H27F4N3O
Molecular Weight401.45 g/mol
Exact Mass401.21
IUPAC NameN-(4-cyclobutyl-5-cyclohexyl-2-methylpyrazol-3-yl)-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide
SMILESCn1nc(C2CCCCC2)c(C2CCC2)c1NC(=O)C[C@H]1CC(F)(F)C1(F)F
InChIInChI=1S/C20H27F4N3O/c1-27-18(25-15(28)10-14-11-19(21,22)20(14,23)24)16(12-8-5-9-12)17(26-27)13-6-3-2-4-7-13/h12-14H,2-11H2,1H3,(H,25,28)/t14-/m0/s1
InChIKeyKFPYZPQJYWGLJH-AWEZNQCLSA-N
XLogP5.35
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.45
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyclobutyl-5-cyclohexyl-2-methylpyrazol-3-yl)-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide?
The IUPAC name of N-(4-cyclobutyl-5-cyclohexyl-2-methylpyrazol-3-yl)-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide (CID 172633777) is N-(4-cyclobutyl-5-cyclohexyl-2-methylpyrazol-3-yl)-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide.
What is the SMILES notation for N-(4-cyclobutyl-5-cyclohexyl-2-methylpyrazol-3-yl)-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide?
The canonical SMILES for N-(4-cyclobutyl-5-cyclohexyl-2-methylpyrazol-3-yl)-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide is Cn1nc(C2CCCCC2)c(C2CCC2)c1NC(=O)C[C@H]1CC(F)(F)C1(F)F.
What is the InChIKey of N-(4-cyclobutyl-5-cyclohexyl-2-methylpyrazol-3-yl)-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide?
The InChIKey is KFPYZPQJYWGLJH-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H27F4N3O/c1-27-18(25-15(28)10-14-11-19(21,22)20(14,23)24)16(12-8-5-9-12)17(26-27)13-6-3-2-4-7-13/h12-14H,2-11H2,1H3,(H,25,28)/t14-/m0/s1.
What are the key properties of N-(4-cyclobutyl-5-cyclohexyl-2-methylpyrazol-3-yl)-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide?
N-(4-cyclobutyl-5-cyclohexyl-2-methylpyrazol-3-yl)-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide has a molecular weight of 401.45 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclobutyl-5-cyclohexyl-2-methylpyrazol-3-yl)-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide is sourced from PubChem (CID 172633777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).