1-[(1R)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea

C26H17BrF12N2O2 — CID 59458663

IUPAC1-[(1R)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)N[C@@](Cc1ccc(Br)cc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C26H17BrF12N2O2/c27-16-4-1-13(2-5-16)11-23(41-22(42)40-12-24(32,33)34,14-3-6-20(29)19(9-14)25(35,36)37)15-7-17(28)10-18(8-15)43-26(38,39)21(30)31/h1-10,21H,11-12H2,(H2,40,41,42)/t23-/m1/s1
InChIKeyQZWUVZWVVUWSCK-HSZRJFAPSA-N
MW697.31 g/mol
LogP8.33
Rot. Bonds9

About 1-[(1R)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea

1-[(1R)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 59458663) has the molecular formula C26H17BrF12N2O2 and a molecular weight of 697.31 g/mol. Its IUPAC name is 1-[(1R)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(1R)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID59458663
Molecular FormulaC26H17BrF12N2O2
Molecular Weight697.31 g/mol
Exact Mass696.03
IUPAC Name1-[(1R)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)N[C@@](Cc1ccc(Br)cc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C26H17BrF12N2O2/c27-16-4-1-13(2-5-16)11-23(41-22(42)40-12-24(32,33)34,14-3-6-20(29)19(9-14)25(35,36)37)15-7-17(28)10-18(8-15)43-26(38,39)21(30)31/h1-10,21H,11-12H2,(H2,40,41,42)/t23-/m1/s1
InChIKeyQZWUVZWVVUWSCK-HSZRJFAPSA-N
XLogP8.33
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.31
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(1R)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea (CID 59458663) is 1-[(1R)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(1R)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(1R)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)N[C@@](Cc1ccc(Br)cc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 1-[(1R)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is QZWUVZWVVUWSCK-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H17BrF12N2O2/c27-16-4-1-13(2-5-16)11-23(41-22(42)40-12-24(32,33)34,14-3-6-20(29)19(9-14)25(35,36)37)15-7-17(28)10-18(8-15)43-26(38,39)21(30)31/h1-10,21H,11-12H2,(H2,40,41,42)/t23-/m1/s1.
What are the key properties of 1-[(1R)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea?
1-[(1R)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 697.31 g/mol, XLogP of 8.33, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 59458663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).