tert-butyl 4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate

C25H28F3N7O5 — CID 175594791

IUPACtert-butyl 4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3C3CC3)o2)CC1Cn1ccnn1
InChIInChI=1S/C25H28F3N7O5/c1-24(2,3)40-23(37)35-12-15(10-16(35)13-34-9-8-29-33-34)30-20(36)22-32-31-21(38-22)19-11-17(39-25(26,27)28)6-7-18(19)14-4-5-14/h6-9,11,14-16H,4-5,10,12-13H2,1-3H3,(H,30,36)
InChIKeyCWSUIAZVHDYWBN-UHFFFAOYSA-N
MW563.54 g/mol
LogP3.91
Rot. Bonds7

About tert-butyl 4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate

tert-butyl 4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 175594791) has the molecular formula C25H28F3N7O5 and a molecular weight of 563.54 g/mol. Its IUPAC name is tert-butyl 4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate
PubChem CID175594791
Molecular FormulaC25H28F3N7O5
Molecular Weight563.54 g/mol
Exact Mass563.21
IUPAC Nametert-butyl 4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3C3CC3)o2)CC1Cn1ccnn1
InChIInChI=1S/C25H28F3N7O5/c1-24(2,3)40-23(37)35-12-15(10-16(35)13-34-9-8-29-33-34)30-20(36)22-32-31-21(38-22)19-11-17(39-25(26,27)28)6-7-18(19)14-4-5-14/h6-9,11,14-16H,4-5,10,12-13H2,1-3H3,(H,30,36)
InChIKeyCWSUIAZVHDYWBN-UHFFFAOYSA-N
XLogP3.91
TPSA137.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.54
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate (CID 175594791) is tert-butyl 4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3C3CC3)o2)CC1Cn1ccnn1.
What is the InChIKey of tert-butyl 4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is CWSUIAZVHDYWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O5/c1-24(2,3)40-23(37)35-12-15(10-16(35)13-34-9-8-29-33-34)30-20(36)22-32-31-21(38-22)19-11-17(39-25(26,27)28)6-7-18(19)14-4-5-14/h6-9,11,14-16H,4-5,10,12-13H2,1-3H3,(H,30,36).
What are the key properties of tert-butyl 4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate?
tert-butyl 4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 563.54 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 175594791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).