tert-butyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate

C26H25F6N5O5 — CID 86629271

About tert-butyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 86629271) has the molecular formula C26H25F6N5O5 and a molecular weight of 601.50 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 86629271
• Molecular Formula: C26H25F6N5O5
• Molecular Weight: 601.50 g/mol
• Exact Mass: 601.18
• IUPAC Name: tert-butyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](Nc2ccc(NC(=O)c3nc(-c4ccccc4OC(F)(F)F)oc3C(F)(F)F)cn2)C1
• InChI: InChI=1S/C26H25F6N5O5/c1-24(2,3)42-23(39)37-11-10-15(13-37)34-18-9-8-14(12-33-18)35-21(38)19-20(25(27,28)29)40-22(36-19)16-6-4-5-7-17(16)41-26(30,31)32/h4-9,12,15H,10-11,13H2,1-3H3,(H,33,34)(H,35,38)/t15-/m0/s1
• InChIKey: HSPUUYWFHLCHHP-HNNXBMFYSA-N
• XLogP: 6.33
• TPSA: 118.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.50
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 86629271) is tert-butyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Nc2ccc(NC(=O)c3nc(-c4ccccc4OC(F)(F)F)oc3C(F)(F)F)cn2)C1.

What is the InChIKey of tert-butyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is HSPUUYWFHLCHHP-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H25F6N5O5/c1-24(2,3)42-23(39)37-11-10-15(13-37)34-18-9-8-14(12-33-18)35-21(38)19-20(25(27,28)29)40-22(36-19)16-6-4-5-7-17(16)41-26(30,31)32/h4-9,12,15H,10-11,13H2,1-3H3,(H,33,34)(H,35,38)/t15-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 601.50 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86629271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).