3-(2,2-difluoropropyl)-1-ethyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;1-N,1-N'-dimethoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine;1-N-ethyl-1-N'-methoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine

C45H49F11N12O7 — CID 158436937

About 3-(2,2-difluoropropyl)-1-ethyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;1-N,1-N'-dimethoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine;1-N-ethyl-1-N'-methoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine

3-(2,2-difluoropropyl)-1-ethyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;1-N,1-N'-dimethoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine;1-N-ethyl-1-N'-methoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine (PubChem CID 158436937) has the molecular formula C45H49F11N12O7 and a molecular weight of 1078.94 g/mol. Its IUPAC name is 3-(2,2-difluoropropyl)-1-ethyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;1-N,1-N'-dimethoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine;1-N-ethyl-1-N'-methoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine.

Molecular Properties

• Compound Name: 3-(2,2-difluoropropyl)-1-ethyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;1-N,1-N'-dimethoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine;1-N-ethyl-1-N'-methoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine
• PubChem CID: 158436937
• Molecular Formula: C45H49F11N12O7
• Molecular Weight: 1078.94 g/mol
• Exact Mass: 1078.37
• IUPAC Name: 3-(2,2-difluoropropyl)-1-ethyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;1-N,1-N'-dimethoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine;1-N-ethyl-1-N'-methoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine
• SMILES: C=C(NCC)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)OC.C=C(NOC)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)OC.CCN(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)NCC(C)(F)F
• InChI: InChI=1S/C16H17F5N4O2.C15H17F3N4O2.C14H15F3N4O3/c1-3-25(14(26)22-9-15(2,17)18)8-10-4-6-11(7-5-10)12-23-13(27-24-12)16(19,20)21;1-4-19-10(2)22(23-3)9-11-5-7-12(8-6-11)13-20-14(24-21-13)15(16,17)18;1-9(19-22-2)21(23-3)8-10-4-6-11(7-5-10)12-18-13(24-20-12)14(15,16)17/h4-7H,3,8-9H2,1-2H3,(H,22,26);5-8,19H,2,4,9H2,1,3H3;4-7,19H,1,8H2,2-3H3
• InChIKey: HCIOMOAIFJINDC-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 207.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.94
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoropropyl)-1-ethyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;1-N,1-N'-dimethoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine;1-N-ethyl-1-N'-methoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine?

The IUPAC name of 3-(2,2-difluoropropyl)-1-ethyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;1-N,1-N'-dimethoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine;1-N-ethyl-1-N'-methoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine (CID 158436937) is 3-(2,2-difluoropropyl)-1-ethyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;1-N,1-N'-dimethoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine;1-N-ethyl-1-N'-methoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine.

What is the SMILES notation for 3-(2,2-difluoropropyl)-1-ethyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;1-N,1-N'-dimethoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine;1-N-ethyl-1-N'-methoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine?

The canonical SMILES for 3-(2,2-difluoropropyl)-1-ethyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;1-N,1-N'-dimethoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine;1-N-ethyl-1-N'-methoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine is C=C(NCC)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)OC.C=C(NOC)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)OC.CCN(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)NCC(C)(F)F.

What is the InChIKey of 3-(2,2-difluoropropyl)-1-ethyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;1-N,1-N'-dimethoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine;1-N-ethyl-1-N'-methoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine?

The InChIKey is HCIOMOAIFJINDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F5N4O2.C15H17F3N4O2.C14H15F3N4O3/c1-3-25(14(26)22-9-15(2,17)18)8-10-4-6-11(7-5-10)12-23-13(27-24-12)16(19,20)21;1-4-19-10(2)22(23-3)9-11-5-7-12(8-6-11)13-20-14(24-21-13)15(16,17)18;1-9(19-22-2)21(23-3)8-10-4-6-11(7-5-10)12-18-13(24-20-12)14(15,16)17/h4-7H,3,8-9H2,1-2H3,(H,22,26);5-8,19H,2,4,9H2,1,3H3;4-7,19H,1,8H2,2-3H3.

What are the key properties of 3-(2,2-difluoropropyl)-1-ethyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;1-N,1-N'-dimethoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine;1-N-ethyl-1-N'-methoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine?

3-(2,2-difluoropropyl)-1-ethyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;1-N,1-N'-dimethoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine;1-N-ethyl-1-N'-methoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine has a molecular weight of 1078.94 g/mol, XLogP of 9.88, 20 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-difluoropropyl)-1-ethyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;1-N,1-N'-dimethoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine;1-N-ethyl-1-N'-methoxy-1-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethene-1,1-diamine is sourced from PubChem (CID 158436937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).