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

C20H27F3N4O2 — CID 19295787

IUPAC5-tert-butyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)c1noc2c1CC(C(C)(C)C)CC2
InChIInChI=1S/C20H27F3N4O2/c1-12-10-16(20(21,22)23)25-27(12)9-5-8-24-18(28)17-14-11-13(19(2,3)4)6-7-15(14)29-26-17/h10,13H,5-9,11H2,1-4H3,(H,24,28)
InChIKeyFNMIFWGCTDURQR-UHFFFAOYSA-N
MW412.46 g/mol
LogP4.17
Rot. Bonds5

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

5-tert-butyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 19295787) has the molecular formula C20H27F3N4O2 and a molecular weight of 412.46 g/mol. Its IUPAC name is 5-tert-butyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID19295787
Molecular FormulaC20H27F3N4O2
Molecular Weight412.46 g/mol
Exact Mass412.21
IUPAC Name5-tert-butyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)c1noc2c1CC(C(C)(C)C)CC2
InChIInChI=1S/C20H27F3N4O2/c1-12-10-16(20(21,22)23)25-27(12)9-5-8-24-18(28)17-14-11-13(19(2,3)4)6-7-15(14)29-26-17/h10,13H,5-9,11H2,1-4H3,(H,24,28)
InChIKeyFNMIFWGCTDURQR-UHFFFAOYSA-N
XLogP4.17
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-tert-butyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 19295787) is 5-tert-butyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is Cc1cc(C(F)(F)F)nn1CCCNC(=O)c1noc2c1CC(C(C)(C)C)CC2.
What is the InChIKey of 5-tert-butyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is FNMIFWGCTDURQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4O2/c1-12-10-16(20(21,22)23)25-27(12)9-5-8-24-18(28)17-14-11-13(19(2,3)4)6-7-15(14)29-26-17/h10,13H,5-9,11H2,1-4H3,(H,24,28).
What are the key properties of 5-tert-butyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
5-tert-butyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 412.46 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 19295787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).