1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(1,3,4-oxadiazol-2-yl)piperidin-3-yl]urea

C20H23F4N5O4 — CID 171091439

About 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(1,3,4-oxadiazol-2-yl)piperidin-3-yl]urea

1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(1,3,4-oxadiazol-2-yl)piperidin-3-yl]urea (PubChem CID 171091439) has the molecular formula C20H23F4N5O4 and a molecular weight of 473.43 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(1,3,4-oxadiazol-2-yl)piperidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(1,3,4-oxadiazol-2-yl)piperidin-3-yl]urea
• PubChem CID: 171091439
• Molecular Formula: C20H23F4N5O4
• Molecular Weight: 473.43 g/mol
• Exact Mass: 473.17
• IUPAC Name: 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(1,3,4-oxadiazol-2-yl)piperidin-3-yl]urea
• SMILES: O=C(NCc1ccc(OC(F)(F)F)cc1F)N(C1CC1)[C@@H]1C[C@H](CO)CN(c2nnco2)C1
• InChI: InChI=1S/C20H23F4N5O4/c21-17-6-16(33-20(22,23)24)4-1-13(17)7-25-18(31)29(14-2-3-14)15-5-12(10-30)8-28(9-15)19-27-26-11-32-19/h1,4,6,11-12,14-15,30H,2-3,5,7-10H2,(H,25,31)/t12-,15+/m0/s1
• InChIKey: RFFVOUCTMSZMDE-SWLSCSKDSA-N
• XLogP: 2.67
• TPSA: 103.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.43
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(1,3,4-oxadiazol-2-yl)piperidin-3-yl]urea?

The IUPAC name of 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(1,3,4-oxadiazol-2-yl)piperidin-3-yl]urea (CID 171091439) is 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(1,3,4-oxadiazol-2-yl)piperidin-3-yl]urea.

What is the SMILES notation for 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(1,3,4-oxadiazol-2-yl)piperidin-3-yl]urea?

The canonical SMILES for 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(1,3,4-oxadiazol-2-yl)piperidin-3-yl]urea is O=C(NCc1ccc(OC(F)(F)F)cc1F)N(C1CC1)[C@@H]1C[C@H](CO)CN(c2nnco2)C1.

What is the InChIKey of 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(1,3,4-oxadiazol-2-yl)piperidin-3-yl]urea?

The InChIKey is RFFVOUCTMSZMDE-SWLSCSKDSA-N. The full InChI is InChI=1S/C20H23F4N5O4/c21-17-6-16(33-20(22,23)24)4-1-13(17)7-25-18(31)29(14-2-3-14)15-5-12(10-30)8-28(9-15)19-27-26-11-32-19/h1,4,6,11-12,14-15,30H,2-3,5,7-10H2,(H,25,31)/t12-,15+/m0/s1.

What are the key properties of 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(1,3,4-oxadiazol-2-yl)piperidin-3-yl]urea?

1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(1,3,4-oxadiazol-2-yl)piperidin-3-yl]urea has a molecular weight of 473.43 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(1,3,4-oxadiazol-2-yl)piperidin-3-yl]urea is sourced from PubChem (CID 171091439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).