1-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-phenylurea

C21H20F3N5O3 — CID 28960736

About 1-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-phenylurea

1-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-phenylurea (PubChem CID 28960736) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is 1-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-phenylurea
• PubChem CID: 28960736
• Molecular Formula: C21H20F3N5O3
• Molecular Weight: 447.42 g/mol
• Exact Mass: 447.15
• IUPAC Name: 1-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-phenylurea
• SMILES: CN1C[C@@H](NC(=O)Nc2ccccc2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1
• InChI: InChI=1S/C21H20F3N5O3/c1-29-12-15(26-20(30)25-14-5-3-2-4-6-14)11-17(29)19-27-18(28-32-19)13-7-9-16(10-8-13)31-21(22,23)24/h2-10,15,17H,11-12H2,1H3,(H2,25,26,30)/t15-,17-/m0/s1
• InChIKey: ALRCKOFRBKODLT-RDJZCZTQSA-N
• XLogP: 4.20
• TPSA: 92.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.42
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-phenylurea?

The IUPAC name of 1-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-phenylurea (CID 28960736) is 1-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-phenylurea.

What is the SMILES notation for 1-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-phenylurea?

The canonical SMILES for 1-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-phenylurea is CN1C[C@@H](NC(=O)Nc2ccccc2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1.

What is the InChIKey of 1-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-phenylurea?

The InChIKey is ALRCKOFRBKODLT-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-29-12-15(26-20(30)25-14-5-3-2-4-6-14)11-17(29)19-27-18(28-32-19)13-7-9-16(10-8-13)31-21(22,23)24/h2-10,15,17H,11-12H2,1H3,(H2,25,26,30)/t15-,17-/m0/s1.

What are the key properties of 1-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-phenylurea?

1-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-phenylurea has a molecular weight of 447.42 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-phenylurea is sourced from PubChem (CID 28960736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).