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

C25H28F3N7O6 — CID 168909266

IUPACtert-butyl (2S,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3OC3CC3)o2)C[C@H]1Cn1ccnn1
InChIInChI=1S/C25H28F3N7O6/c1-24(2,3)41-23(37)35-12-14(10-15(35)13-34-9-8-29-33-34)30-20(36)22-32-31-21(39-22)18-11-17(40-25(26,27)28)6-7-19(18)38-16-4-5-16/h6-9,11,14-16H,4-5,10,12-13H2,1-3H3,(H,30,36)/t14-,15+/m1/s1
InChIKeyIMQHXLCVIRLNGZ-CABCVRRESA-N
MW579.54 g/mol
LogP3.58
Rot. Bonds8

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

tert-butyl (2S,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 168909266) has the molecular formula C25H28F3N7O6 and a molecular weight of 579.54 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate
PubChem CID168909266
Molecular FormulaC25H28F3N7O6
Molecular Weight579.54 g/mol
Exact Mass579.21
IUPAC Nametert-butyl (2S,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3OC3CC3)o2)C[C@H]1Cn1ccnn1
InChIInChI=1S/C25H28F3N7O6/c1-24(2,3)41-23(37)35-12-14(10-15(35)13-34-9-8-29-33-34)30-20(36)22-32-31-21(39-22)18-11-17(40-25(26,27)28)6-7-19(18)38-16-4-5-16/h6-9,11,14-16H,4-5,10,12-13H2,1-3H3,(H,30,36)/t14-,15+/m1/s1
InChIKeyIMQHXLCVIRLNGZ-CABCVRRESA-N
XLogP3.58
TPSA146.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.54
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate (CID 168909266) is tert-butyl (2S,4R)-4-[[5-[2-cyclopropyloxy-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 (2S,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3OC3CC3)o2)C[C@H]1Cn1ccnn1.
What is the InChIKey of tert-butyl (2S,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is IMQHXLCVIRLNGZ-CABCVRRESA-N. The full InChI is InChI=1S/C25H28F3N7O6/c1-24(2,3)41-23(37)35-12-14(10-15(35)13-34-9-8-29-33-34)30-20(36)22-32-31-21(39-22)18-11-17(40-25(26,27)28)6-7-19(18)38-16-4-5-16/h6-9,11,14-16H,4-5,10,12-13H2,1-3H3,(H,30,36)/t14-,15+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 579.54 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 168909266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).