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

C25H28F3N7O5 — CID 168909328

IUPACtert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(1,2,4-triazol-4-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3C3CC3)o2)C[C@H]1Cn1cnnc1
InChIInChI=1S/C25H28F3N7O5/c1-24(2,3)40-23(37)35-10-15(8-16(35)11-34-12-29-30-13-34)31-20(36)22-33-32-21(38-22)19-9-17(39-25(26,27)28)6-7-18(19)14-4-5-14/h6-7,9,12-16H,4-5,8,10-11H2,1-3H3,(H,31,36)/t15-,16+/m1/s1
InChIKeyRVSOEKRTIKTOKR-CVEARBPZSA-N
MW563.54 g/mol
LogP3.91
Rot. Bonds7

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

tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(1,2,4-triazol-4-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 168909328) has the molecular formula C25H28F3N7O5 and a molecular weight of 563.54 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(1,2,4-triazol-4-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(1,2,4-triazol-4-ylmethyl)pyrrolidine-1-carboxylate
PubChem CID168909328
Molecular FormulaC25H28F3N7O5
Molecular Weight563.54 g/mol
Exact Mass563.21
IUPAC Nametert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(1,2,4-triazol-4-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3C3CC3)o2)C[C@H]1Cn1cnnc1
InChIInChI=1S/C25H28F3N7O5/c1-24(2,3)40-23(37)35-10-15(8-16(35)11-34-12-29-30-13-34)31-20(36)22-33-32-21(38-22)19-9-17(39-25(26,27)28)6-7-18(19)14-4-5-14/h6-7,9,12-16H,4-5,8,10-11H2,1-3H3,(H,31,36)/t15-,16+/m1/s1
InChIKeyRVSOEKRTIKTOKR-CVEARBPZSA-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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(1,2,4-triazol-4-ylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(1,2,4-triazol-4-ylmethyl)pyrrolidine-1-carboxylate (CID 168909328) is tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(1,2,4-triazol-4-ylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(1,2,4-triazol-4-ylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(1,2,4-triazol-4-ylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3C3CC3)o2)C[C@H]1Cn1cnnc1.
What is the InChIKey of tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(1,2,4-triazol-4-ylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is RVSOEKRTIKTOKR-CVEARBPZSA-N. The full InChI is InChI=1S/C25H28F3N7O5/c1-24(2,3)40-23(37)35-10-15(8-16(35)11-34-12-29-30-13-34)31-20(36)22-33-32-21(38-22)19-9-17(39-25(26,27)28)6-7-18(19)14-4-5-14/h6-7,9,12-16H,4-5,8,10-11H2,1-3H3,(H,31,36)/t15-,16+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(1,2,4-triazol-4-ylmethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(1,2,4-triazol-4-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 (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(1,2,4-triazol-4-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 168909328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).