N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-ethenyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

C25H26F3N5O2 — CID 170948524

IUPACN-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-ethenyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESC=Cc1cc(C(=O)Nc2cccc(C3(c4nncn4C)CC(C)(C)C3)c2)c(=O)n(CC(F)(F)F)c1
InChIInChI=1S/C25H26F3N5O2/c1-5-16-9-19(21(35)33(11-16)14-25(26,27)28)20(34)30-18-8-6-7-17(10-18)24(12-23(2,3)13-24)22-31-29-15-32(22)4/h5-11,15H,1,12-14H2,2-4H3,(H,30,34)
InChIKeyWKCUEZQEXRHOFC-UHFFFAOYSA-N
MW485.51 g/mol
LogP4.54
Rot. Bonds6

About N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-ethenyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-ethenyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 170948524) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-ethenyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-ethenyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
PubChem CID170948524
Molecular FormulaC25H26F3N5O2
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC NameN-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-ethenyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESC=Cc1cc(C(=O)Nc2cccc(C3(c4nncn4C)CC(C)(C)C3)c2)c(=O)n(CC(F)(F)F)c1
InChIInChI=1S/C25H26F3N5O2/c1-5-16-9-19(21(35)33(11-16)14-25(26,27)28)20(34)30-18-8-6-7-17(10-18)24(12-23(2,3)13-24)22-31-29-15-32(22)4/h5-11,15H,1,12-14H2,2-4H3,(H,30,34)
InChIKeyWKCUEZQEXRHOFC-UHFFFAOYSA-N
XLogP4.54
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-ethenyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-ethenyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 170948524) is N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-ethenyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-ethenyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-ethenyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is C=Cc1cc(C(=O)Nc2cccc(C3(c4nncn4C)CC(C)(C)C3)c2)c(=O)n(CC(F)(F)F)c1.
What is the InChIKey of N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-ethenyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The InChIKey is WKCUEZQEXRHOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c1-5-16-9-19(21(35)33(11-16)14-25(26,27)28)20(34)30-18-8-6-7-17(10-18)24(12-23(2,3)13-24)22-31-29-15-32(22)4/h5-11,15H,1,12-14H2,2-4H3,(H,30,34).
What are the key properties of N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-ethenyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-ethenyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 485.51 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-ethenyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 170948524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).