1-[3,3,3-trifluoro-2-(1,1,2,3,3,3-hexafluoro-2-methoxypropoxy)propyl]-3-[2-[2-[[3,3,3-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propoxy]propyl]carbamoylamino]ethoxy]ethyl]urea

C21H23F21N4O7 — CID 161023683

IUPAC1-[3,3,3-trifluoro-2-(1,1,2,3,3,3-hexafluoro-2-methoxypropoxy)propyl]-3-[2-[2-[[3,3,3-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propoxy]propyl]carbamoylamino]ethoxy]ethyl]urea
SMILESCOC(F)(C(F)(F)F)C(F)(F)OC(CNC(=O)NCCOCCNC(=O)NCC(OC(F)(F)C(F)(OCC(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H23F21N4O7/c1-49-16(31,18(33,34)35)20(39,40)52-9(14(25,26)27)6-45-11(47)43-2-4-50-5-3-44-12(48)46-7-10(15(28,29)30)53-21(41,42)17(32,19(36,37)38)51-8-13(22,23)24/h9-10H,2-8H2,1H3,(H2,43,45,47)(H2,44,46,48)
InChIKeyLZDVZHHPARSRFF-UHFFFAOYSA-N
MW842.39 g/mol
LogP5.36
Rot. Bonds19

About 1-[3,3,3-trifluoro-2-(1,1,2,3,3,3-hexafluoro-2-methoxypropoxy)propyl]-3-[2-[2-[[3,3,3-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propoxy]propyl]carbamoylamino]ethoxy]ethyl]urea

1-[3,3,3-trifluoro-2-(1,1,2,3,3,3-hexafluoro-2-methoxypropoxy)propyl]-3-[2-[2-[[3,3,3-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propoxy]propyl]carbamoylamino]ethoxy]ethyl]urea (PubChem CID 161023683) has the molecular formula C21H23F21N4O7 and a molecular weight of 842.39 g/mol. Its IUPAC name is 1-[3,3,3-trifluoro-2-(1,1,2,3,3,3-hexafluoro-2-methoxypropoxy)propyl]-3-[2-[2-[[3,3,3-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propoxy]propyl]carbamoylamino]ethoxy]ethyl]urea.

Molecular Properties

Compound Name1-[3,3,3-trifluoro-2-(1,1,2,3,3,3-hexafluoro-2-methoxypropoxy)propyl]-3-[2-[2-[[3,3,3-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propoxy]propyl]carbamoylamino]ethoxy]ethyl]urea
PubChem CID161023683
Molecular FormulaC21H23F21N4O7
Molecular Weight842.39 g/mol
Exact Mass842.12
IUPAC Name1-[3,3,3-trifluoro-2-(1,1,2,3,3,3-hexafluoro-2-methoxypropoxy)propyl]-3-[2-[2-[[3,3,3-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propoxy]propyl]carbamoylamino]ethoxy]ethyl]urea
SMILESCOC(F)(C(F)(F)F)C(F)(F)OC(CNC(=O)NCCOCCNC(=O)NCC(OC(F)(F)C(F)(OCC(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H23F21N4O7/c1-49-16(31,18(33,34)35)20(39,40)52-9(14(25,26)27)6-45-11(47)43-2-4-50-5-3-44-12(48)46-7-10(15(28,29)30)53-21(41,42)17(32,19(36,37)38)51-8-13(22,23)24/h9-10H,2-8H2,1H3,(H2,43,45,47)(H2,44,46,48)
InChIKeyLZDVZHHPARSRFF-UHFFFAOYSA-N
XLogP5.36
TPSA128.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.39
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3,3,3-trifluoro-2-(1,1,2,3,3,3-hexafluoro-2-methoxypropoxy)propyl]-3-[2-[2-[[3,3,3-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propoxy]propyl]carbamoylamino]ethoxy]ethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3,3-trifluoro-2-(1,1,2,3,3,3-hexafluoro-2-methoxypropoxy)propyl]-3-[2-[2-[[3,3,3-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propoxy]propyl]carbamoylamino]ethoxy]ethyl]urea?
The IUPAC name of 1-[3,3,3-trifluoro-2-(1,1,2,3,3,3-hexafluoro-2-methoxypropoxy)propyl]-3-[2-[2-[[3,3,3-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propoxy]propyl]carbamoylamino]ethoxy]ethyl]urea (CID 161023683) is 1-[3,3,3-trifluoro-2-(1,1,2,3,3,3-hexafluoro-2-methoxypropoxy)propyl]-3-[2-[2-[[3,3,3-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propoxy]propyl]carbamoylamino]ethoxy]ethyl]urea.
What is the SMILES notation for 1-[3,3,3-trifluoro-2-(1,1,2,3,3,3-hexafluoro-2-methoxypropoxy)propyl]-3-[2-[2-[[3,3,3-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propoxy]propyl]carbamoylamino]ethoxy]ethyl]urea?
The canonical SMILES for 1-[3,3,3-trifluoro-2-(1,1,2,3,3,3-hexafluoro-2-methoxypropoxy)propyl]-3-[2-[2-[[3,3,3-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propoxy]propyl]carbamoylamino]ethoxy]ethyl]urea is COC(F)(C(F)(F)F)C(F)(F)OC(CNC(=O)NCCOCCNC(=O)NCC(OC(F)(F)C(F)(OCC(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[3,3,3-trifluoro-2-(1,1,2,3,3,3-hexafluoro-2-methoxypropoxy)propyl]-3-[2-[2-[[3,3,3-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propoxy]propyl]carbamoylamino]ethoxy]ethyl]urea?
The InChIKey is LZDVZHHPARSRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F21N4O7/c1-49-16(31,18(33,34)35)20(39,40)52-9(14(25,26)27)6-45-11(47)43-2-4-50-5-3-44-12(48)46-7-10(15(28,29)30)53-21(41,42)17(32,19(36,37)38)51-8-13(22,23)24/h9-10H,2-8H2,1H3,(H2,43,45,47)(H2,44,46,48).
What are the key properties of 1-[3,3,3-trifluoro-2-(1,1,2,3,3,3-hexafluoro-2-methoxypropoxy)propyl]-3-[2-[2-[[3,3,3-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propoxy]propyl]carbamoylamino]ethoxy]ethyl]urea?
1-[3,3,3-trifluoro-2-(1,1,2,3,3,3-hexafluoro-2-methoxypropoxy)propyl]-3-[2-[2-[[3,3,3-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propoxy]propyl]carbamoylamino]ethoxy]ethyl]urea has a molecular weight of 842.39 g/mol, XLogP of 5.36, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3,3-trifluoro-2-(1,1,2,3,3,3-hexafluoro-2-methoxypropoxy)propyl]-3-[2-[2-[[3,3,3-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propoxy]propyl]carbamoylamino]ethoxy]ethyl]urea is sourced from PubChem (CID 161023683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).