5-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C24H24F3N5O4 — CID 155288041

IUPAC5-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCC(C)(C)c1nc(C(=O)NCc2ccc(-c3ccnc(NC(=O)C4CC4)c3)cc2OC(F)(F)F)no1
InChIInChI=1S/C24H24F3N5O4/c1-23(2,3)22-31-19(32-36-22)21(34)29-12-16-7-6-14(10-17(16)35-24(25,26)27)15-8-9-28-18(11-15)30-20(33)13-4-5-13/h6-11,13H,4-5,12H2,1-3H3,(H,29,34)(H,28,30,33)
InChIKeyCHDKSKFAJBRLOG-UHFFFAOYSA-N
MW503.48 g/mol
LogP4.61
Rot. Bonds7

About 5-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 155288041) has the molecular formula C24H24F3N5O4 and a molecular weight of 503.48 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID155288041
Molecular FormulaC24H24F3N5O4
Molecular Weight503.48 g/mol
Exact Mass503.18
IUPAC Name5-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCC(C)(C)c1nc(C(=O)NCc2ccc(-c3ccnc(NC(=O)C4CC4)c3)cc2OC(F)(F)F)no1
InChIInChI=1S/C24H24F3N5O4/c1-23(2,3)22-31-19(32-36-22)21(34)29-12-16-7-6-14(10-17(16)35-24(25,26)27)15-8-9-28-18(11-15)30-20(33)13-4-5-13/h6-11,13H,4-5,12H2,1-3H3,(H,29,34)(H,28,30,33)
InChIKeyCHDKSKFAJBRLOG-UHFFFAOYSA-N
XLogP4.61
TPSA119.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 155288041) is 5-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is CC(C)(C)c1nc(C(=O)NCc2ccc(-c3ccnc(NC(=O)C4CC4)c3)cc2OC(F)(F)F)no1.
What is the InChIKey of 5-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is CHDKSKFAJBRLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4/c1-23(2,3)22-31-19(32-36-22)21(34)29-12-16-7-6-14(10-17(16)35-24(25,26)27)15-8-9-28-18(11-15)30-20(33)13-4-5-13/h6-11,13H,4-5,12H2,1-3H3,(H,29,34)(H,28,30,33).
What are the key properties of 5-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 503.48 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 155288041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).