1-[(4-cyano-2-fluorophenyl)-(2-ethoxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea;triethyloxidanium;tetrafluoroborate

C30H36BF8N3O4 — CID 160872987

IUPAC1-[(4-cyano-2-fluorophenyl)-(2-ethoxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea;triethyloxidanium;tetrafluoroborate
SMILESCCOC1=C(C(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(C#N)cc2F)C(=O)CCC1.CC[O+](CC)CC.F[B-](F)(F)F
InChIInChI=1S/C24H21F4N3O3.C6H15O.BF4/c1-2-34-20-8-4-7-19(32)21(20)22(17-10-9-14(13-29)11-18(17)25)31-23(33)30-16-6-3-5-15(12-16)24(26,27)28;1-4-7(5-2)6-3;2-1(3,4)5/h3,5-6,9-12,22H,2,4,7-8H2,1H3,(H2,30,31,33);4-6H2,1-3H3;/q;+1;-1
InChIKeySLZTTZFBNGWOKX-UHFFFAOYSA-N
MW665.43 g/mol
LogP8.52
Rot. Bonds9

About 1-[(4-cyano-2-fluorophenyl)-(2-ethoxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea;triethyloxidanium;tetrafluoroborate

1-[(4-cyano-2-fluorophenyl)-(2-ethoxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea;triethyloxidanium;tetrafluoroborate (PubChem CID 160872987) has the molecular formula C30H36BF8N3O4 and a molecular weight of 665.43 g/mol. Its IUPAC name is 1-[(4-cyano-2-fluorophenyl)-(2-ethoxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea;triethyloxidanium;tetrafluoroborate.

Molecular Properties

Compound Name1-[(4-cyano-2-fluorophenyl)-(2-ethoxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea;triethyloxidanium;tetrafluoroborate
PubChem CID160872987
Molecular FormulaC30H36BF8N3O4
Molecular Weight665.43 g/mol
Exact Mass665.27
IUPAC Name1-[(4-cyano-2-fluorophenyl)-(2-ethoxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea;triethyloxidanium;tetrafluoroborate
SMILESCCOC1=C(C(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(C#N)cc2F)C(=O)CCC1.CC[O+](CC)CC.F[B-](F)(F)F
InChIInChI=1S/C24H21F4N3O3.C6H15O.BF4/c1-2-34-20-8-4-7-19(32)21(20)22(17-10-9-14(13-29)11-18(17)25)31-23(33)30-16-6-3-5-15(12-16)24(26,27)28;1-4-7(5-2)6-3;2-1(3,4)5/h3,5-6,9-12,22H,2,4,7-8H2,1H3,(H2,30,31,33);4-6H2,1-3H3;/q;+1;-1
InChIKeySLZTTZFBNGWOKX-UHFFFAOYSA-N
XLogP8.52
TPSA93.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.43
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromo-2-methoxyphenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 86732335
tert-butyl N-[(S)-(2-bromo-4-cyanophenyl)-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]carbamate
CID 126718510
1-[(4-cyanophenyl)-(8-methyl-10-oxo-3-oxaspiro[5.5]undec-8-en-9-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 123590450
4-cyano-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 833847
1-[(4-cyanophenyl)-[2-nitroso-6-oxo-4-(trifluoromethyl)cyclohexen-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 129016925
1-(3-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 878376
4-[amino-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-chlorobenzonitrile;dihydrochloride
CID 160500208
3-methoxy-4-[methylamino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]benzonitrile
CID 129191660
1-(3-cyanophenyl)-3-pent-1-yn-3-ylurea
CID 103578284
4-[(R)-[hydroxy(methyl)amino]-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-(1-methyl-2-oxo-4-pyridinyl)benzonitrile
CID 145008038
(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 78972964
4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile
CID 90326462

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-2-fluorophenyl)-(2-ethoxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea;triethyloxidanium;tetrafluoroborate?
The IUPAC name of 1-[(4-cyano-2-fluorophenyl)-(2-ethoxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea;triethyloxidanium;tetrafluoroborate (CID 160872987) is 1-[(4-cyano-2-fluorophenyl)-(2-ethoxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea;triethyloxidanium;tetrafluoroborate.
What is the SMILES notation for 1-[(4-cyano-2-fluorophenyl)-(2-ethoxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea;triethyloxidanium;tetrafluoroborate?
The canonical SMILES for 1-[(4-cyano-2-fluorophenyl)-(2-ethoxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea;triethyloxidanium;tetrafluoroborate is CCOC1=C(C(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(C#N)cc2F)C(=O)CCC1.CC[O+](CC)CC.F[B-](F)(F)F.
What is the InChIKey of 1-[(4-cyano-2-fluorophenyl)-(2-ethoxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea;triethyloxidanium;tetrafluoroborate?
The InChIKey is SLZTTZFBNGWOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N3O3.C6H15O.BF4/c1-2-34-20-8-4-7-19(32)21(20)22(17-10-9-14(13-29)11-18(17)25)31-23(33)30-16-6-3-5-15(12-16)24(26,27)28;1-4-7(5-2)6-3;2-1(3,4)5/h3,5-6,9-12,22H,2,4,7-8H2,1H3,(H2,30,31,33);4-6H2,1-3H3;/q;+1;-1.
What are the key properties of 1-[(4-cyano-2-fluorophenyl)-(2-ethoxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea;triethyloxidanium;tetrafluoroborate?
1-[(4-cyano-2-fluorophenyl)-(2-ethoxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea;triethyloxidanium;tetrafluoroborate has a molecular weight of 665.43 g/mol, XLogP of 8.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-2-fluorophenyl)-(2-ethoxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea;triethyloxidanium;tetrafluoroborate is sourced from PubChem (CID 160872987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).