N-[3-tert-butyl-1-(oxan-2-ylmethyl)pyrazol-5-yl]-2-methoxy-5-(trifluoromethyl)benzamide

C22H28F3N3O3 — CID 66698366

IUPACN-[3-tert-butyl-1-(oxan-2-ylmethyl)pyrazol-5-yl]-2-methoxy-5-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(F)(F)F)cc1C(=O)Nc1cc(C(C)(C)C)nn1CC1CCCCO1
InChIInChI=1S/C22H28F3N3O3/c1-21(2,3)18-12-19(28(27-18)13-15-7-5-6-10-31-15)26-20(29)16-11-14(22(23,24)25)8-9-17(16)30-4/h8-9,11-12,15H,5-7,10,13H2,1-4H3,(H,26,29)
InChIKeySBKFDEYKRPEYHQ-UHFFFAOYSA-N
MW439.48 g/mol
LogP5.03
Rot. Bonds5

About N-[3-tert-butyl-1-(oxan-2-ylmethyl)pyrazol-5-yl]-2-methoxy-5-(trifluoromethyl)benzamide

N-[3-tert-butyl-1-(oxan-2-ylmethyl)pyrazol-5-yl]-2-methoxy-5-(trifluoromethyl)benzamide (PubChem CID 66698366) has the molecular formula C22H28F3N3O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(oxan-2-ylmethyl)pyrazol-5-yl]-2-methoxy-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(oxan-2-ylmethyl)pyrazol-5-yl]-2-methoxy-5-(trifluoromethyl)benzamide
PubChem CID66698366
Molecular FormulaC22H28F3N3O3
Molecular Weight439.48 g/mol
Exact Mass439.21
IUPAC NameN-[3-tert-butyl-1-(oxan-2-ylmethyl)pyrazol-5-yl]-2-methoxy-5-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(F)(F)F)cc1C(=O)Nc1cc(C(C)(C)C)nn1CC1CCCCO1
InChIInChI=1S/C22H28F3N3O3/c1-21(2,3)18-12-19(28(27-18)13-15-7-5-6-10-31-15)26-20(29)16-11-14(22(23,24)25)8-9-17(16)30-4/h8-9,11-12,15H,5-7,10,13H2,1-4H3,(H,26,29)
InChIKeySBKFDEYKRPEYHQ-UHFFFAOYSA-N
XLogP5.03
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(oxan-2-ylmethyl)pyrazol-5-yl]-2-methoxy-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-tert-butyl-1-(oxan-2-ylmethyl)pyrazol-5-yl]-2-methoxy-5-(trifluoromethyl)benzamide (CID 66698366) is N-[3-tert-butyl-1-(oxan-2-ylmethyl)pyrazol-5-yl]-2-methoxy-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-tert-butyl-1-(oxan-2-ylmethyl)pyrazol-5-yl]-2-methoxy-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-tert-butyl-1-(oxan-2-ylmethyl)pyrazol-5-yl]-2-methoxy-5-(trifluoromethyl)benzamide is COc1ccc(C(F)(F)F)cc1C(=O)Nc1cc(C(C)(C)C)nn1CC1CCCCO1.
What is the InChIKey of N-[3-tert-butyl-1-(oxan-2-ylmethyl)pyrazol-5-yl]-2-methoxy-5-(trifluoromethyl)benzamide?
The InChIKey is SBKFDEYKRPEYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O3/c1-21(2,3)18-12-19(28(27-18)13-15-7-5-6-10-31-15)26-20(29)16-11-14(22(23,24)25)8-9-17(16)30-4/h8-9,11-12,15H,5-7,10,13H2,1-4H3,(H,26,29).
What are the key properties of N-[3-tert-butyl-1-(oxan-2-ylmethyl)pyrazol-5-yl]-2-methoxy-5-(trifluoromethyl)benzamide?
N-[3-tert-butyl-1-(oxan-2-ylmethyl)pyrazol-5-yl]-2-methoxy-5-(trifluoromethyl)benzamide has a molecular weight of 439.48 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(oxan-2-ylmethyl)pyrazol-5-yl]-2-methoxy-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 66698366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).