N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(trifluoromethyl)octanamide

C21H32F5N3O — CID 169169255

IUPACN-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(trifluoromethyl)octanamide
SMILESCCCCCC(CC(=O)Nc1c(C)c(C2CC(F)(F)C2)nn1C(C)(C)C)C(F)(F)F
InChIInChI=1S/C21H32F5N3O/c1-6-7-8-9-15(21(24,25)26)10-16(30)27-18-13(2)17(14-11-20(22,23)12-14)28-29(18)19(3,4)5/h14-15H,6-12H2,1-5H3,(H,27,30)
InChIKeySXCMEXZCSLJVIM-UHFFFAOYSA-N
MW437.50 g/mol
LogP6.55
Rot. Bonds8

About N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(trifluoromethyl)octanamide

N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(trifluoromethyl)octanamide (PubChem CID 169169255) has the molecular formula C21H32F5N3O and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(trifluoromethyl)octanamide.

Molecular Properties

Compound NameN-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(trifluoromethyl)octanamide
PubChem CID169169255
Molecular FormulaC21H32F5N3O
Molecular Weight437.50 g/mol
Exact Mass437.25
IUPAC NameN-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(trifluoromethyl)octanamide
SMILESCCCCCC(CC(=O)Nc1c(C)c(C2CC(F)(F)C2)nn1C(C)(C)C)C(F)(F)F
InChIInChI=1S/C21H32F5N3O/c1-6-7-8-9-15(21(24,25)26)10-16(30)27-18-13(2)17(14-11-20(22,23)12-14)28-29(18)19(3,4)5/h14-15H,6-12H2,1-5H3,(H,27,30)
InChIKeySXCMEXZCSLJVIM-UHFFFAOYSA-N
XLogP6.55
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(trifluoromethyl)octanamide?
The IUPAC name of N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(trifluoromethyl)octanamide (CID 169169255) is N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(trifluoromethyl)octanamide.
What is the SMILES notation for N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(trifluoromethyl)octanamide?
The canonical SMILES for N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(trifluoromethyl)octanamide is CCCCCC(CC(=O)Nc1c(C)c(C2CC(F)(F)C2)nn1C(C)(C)C)C(F)(F)F.
What is the InChIKey of N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(trifluoromethyl)octanamide?
The InChIKey is SXCMEXZCSLJVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F5N3O/c1-6-7-8-9-15(21(24,25)26)10-16(30)27-18-13(2)17(14-11-20(22,23)12-14)28-29(18)19(3,4)5/h14-15H,6-12H2,1-5H3,(H,27,30).
What are the key properties of N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(trifluoromethyl)octanamide?
N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(trifluoromethyl)octanamide has a molecular weight of 437.50 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(trifluoromethyl)octanamide is sourced from PubChem (CID 169169255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).