5-tert-butyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C18H23F3N4O3 — CID 19340850

IUPAC5-tert-butyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(C)(C)C1CCc2onc(C(=O)Nc3cnn(COCC(F)(F)F)c3)c2C1
InChIInChI=1S/C18H23F3N4O3/c1-17(2,3)11-4-5-14-13(6-11)15(24-28-14)16(26)23-12-7-22-25(8-12)10-27-9-18(19,20)21/h7-8,11H,4-6,9-10H2,1-3H3,(H,23,26)
InChIKeyYFPDOXPXZADXFT-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.81
Rot. Bonds5

About 5-tert-butyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

5-tert-butyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 19340850) has the molecular formula C18H23F3N4O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is 5-tert-butyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID19340850
Molecular FormulaC18H23F3N4O3
Molecular Weight400.40 g/mol
Exact Mass400.17
IUPAC Name5-tert-butyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(C)(C)C1CCc2onc(C(=O)Nc3cnn(COCC(F)(F)F)c3)c2C1
InChIInChI=1S/C18H23F3N4O3/c1-17(2,3)11-4-5-14-13(6-11)15(24-28-14)16(26)23-12-7-22-25(8-12)10-27-9-18(19,20)21/h7-8,11H,4-6,9-10H2,1-3H3,(H,23,26)
InChIKeyYFPDOXPXZADXFT-UHFFFAOYSA-N
XLogP3.81
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 19340850) is 5-tert-butyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(COCC(F)(F)F)c3)c2C1.
What is the InChIKey of 5-tert-butyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is YFPDOXPXZADXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O3/c1-17(2,3)11-4-5-14-13(6-11)15(24-28-14)16(26)23-12-7-22-25(8-12)10-27-9-18(19,20)21/h7-8,11H,4-6,9-10H2,1-3H3,(H,23,26).
What are the key properties of 5-tert-butyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
5-tert-butyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 400.40 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 19340850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).