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

C25H26F3N5O3 — CID 155288003

IUPAC3-tert-butyl-N-[1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(NC(=O)c1nc(C(C)(C)C)no1)c1ccc(-c2ccnc(NC(=O)C3CC3)c2)cc1C(F)(F)F
InChIInChI=1S/C25H26F3N5O3/c1-13(30-21(35)22-32-23(33-36-22)24(2,3)4)17-8-7-15(11-18(17)25(26,27)28)16-9-10-29-19(12-16)31-20(34)14-5-6-14/h7-14H,5-6H2,1-4H3,(H,30,35)(H,29,31,34)
InChIKeyKOZONUJYFFXZOL-UHFFFAOYSA-N
MW501.51 g/mol
LogP5.29
Rot. Bonds6

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

3-tert-butyl-N-[1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 155288003) has the molecular formula C25H26F3N5O3 and a molecular weight of 501.51 g/mol. Its IUPAC name is 3-tert-butyl-N-[1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID155288003
Molecular FormulaC25H26F3N5O3
Molecular Weight501.51 g/mol
Exact Mass501.20
IUPAC Name3-tert-butyl-N-[1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(NC(=O)c1nc(C(C)(C)C)no1)c1ccc(-c2ccnc(NC(=O)C3CC3)c2)cc1C(F)(F)F
InChIInChI=1S/C25H26F3N5O3/c1-13(30-21(35)22-32-23(33-36-22)24(2,3)4)17-8-7-15(11-18(17)25(26,27)28)16-9-10-29-19(12-16)31-20(34)14-5-6-14/h7-14H,5-6H2,1-4H3,(H,30,35)(H,29,31,34)
InChIKeyKOZONUJYFFXZOL-UHFFFAOYSA-N
XLogP5.29
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 155288003) is 3-tert-butyl-N-[1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is CC(NC(=O)c1nc(C(C)(C)C)no1)c1ccc(-c2ccnc(NC(=O)C3CC3)c2)cc1C(F)(F)F.
What is the InChIKey of 3-tert-butyl-N-[1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is KOZONUJYFFXZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3/c1-13(30-21(35)22-32-23(33-36-22)24(2,3)4)17-8-7-15(11-18(17)25(26,27)28)16-9-10-29-19(12-16)31-20(34)14-5-6-14/h7-14H,5-6H2,1-4H3,(H,30,35)(H,29,31,34).
What are the key properties of 3-tert-butyl-N-[1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-tert-butyl-N-[1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 501.51 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 155288003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).