N-[4-cyclobutyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide

C22H22F7N3O2 — CID 172633900

IUPACN-[4-cyclobutyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide
SMILESCn1nc(-c2ccc(OCC(F)(F)F)cc2)c(C2CCC2)c1NC(=O)C[C@H]1CC(F)(F)C1(F)F
InChIInChI=1S/C22H22F7N3O2/c1-32-19(30-16(33)9-14-10-20(23,24)22(14,28)29)17(12-3-2-4-12)18(31-32)13-5-7-15(8-6-13)34-11-21(25,26)27/h5-8,12,14H,2-4,9-11H2,1H3,(H,30,33)/t14-/m0/s1
InChIKeyJVBKZICUQICMTE-AWEZNQCLSA-N
MW493.42 g/mol
LogP5.91
Rot. Bonds7

About N-[4-cyclobutyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide

N-[4-cyclobutyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide (PubChem CID 172633900) has the molecular formula C22H22F7N3O2 and a molecular weight of 493.42 g/mol. Its IUPAC name is N-[4-cyclobutyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide.

Molecular Properties

Compound NameN-[4-cyclobutyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide
PubChem CID172633900
Molecular FormulaC22H22F7N3O2
Molecular Weight493.42 g/mol
Exact Mass493.16
IUPAC NameN-[4-cyclobutyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide
SMILESCn1nc(-c2ccc(OCC(F)(F)F)cc2)c(C2CCC2)c1NC(=O)C[C@H]1CC(F)(F)C1(F)F
InChIInChI=1S/C22H22F7N3O2/c1-32-19(30-16(33)9-14-10-20(23,24)22(14,28)29)17(12-3-2-4-12)18(31-32)13-5-7-15(8-6-13)34-11-21(25,26)27/h5-8,12,14H,2-4,9-11H2,1H3,(H,30,33)/t14-/m0/s1
InChIKeyJVBKZICUQICMTE-AWEZNQCLSA-N
XLogP5.91
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.42
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide?
The IUPAC name of N-[4-cyclobutyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide (CID 172633900) is N-[4-cyclobutyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide.
What is the SMILES notation for N-[4-cyclobutyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide?
The canonical SMILES for N-[4-cyclobutyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide is Cn1nc(-c2ccc(OCC(F)(F)F)cc2)c(C2CCC2)c1NC(=O)C[C@H]1CC(F)(F)C1(F)F.
What is the InChIKey of N-[4-cyclobutyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide?
The InChIKey is JVBKZICUQICMTE-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22F7N3O2/c1-32-19(30-16(33)9-14-10-20(23,24)22(14,28)29)17(12-3-2-4-12)18(31-32)13-5-7-15(8-6-13)34-11-21(25,26)27/h5-8,12,14H,2-4,9-11H2,1H3,(H,30,33)/t14-/m0/s1.
What are the key properties of N-[4-cyclobutyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide?
N-[4-cyclobutyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide has a molecular weight of 493.42 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclobutyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide is sourced from PubChem (CID 172633900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).