1-[(4-bromo-2-methoxyphenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea

C22H20BrF3N2O4 — CID 86732335

IUPAC1-[(4-bromo-2-methoxyphenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(Br)ccc1C(NC(=O)Nc1cccc(C(F)(F)F)c1)C1=C(O)CCCC1=O
InChIInChI=1S/C22H20BrF3N2O4/c1-32-18-11-13(23)8-9-15(18)20(19-16(29)6-3-7-17(19)30)28-21(31)27-14-5-2-4-12(10-14)22(24,25)26/h2,4-5,8-11,20,29H,3,6-7H2,1H3,(H2,27,28,31)
InChIKeyGAYREUCAJSQAOH-UHFFFAOYSA-N
MW513.31 g/mol
LogP5.90
Rot. Bonds5

About 1-[(4-bromo-2-methoxyphenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(4-bromo-2-methoxyphenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 86732335) has the molecular formula C22H20BrF3N2O4 and a molecular weight of 513.31 g/mol. Its IUPAC name is 1-[(4-bromo-2-methoxyphenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(4-bromo-2-methoxyphenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID86732335
Molecular FormulaC22H20BrF3N2O4
Molecular Weight513.31 g/mol
Exact Mass512.06
IUPAC Name1-[(4-bromo-2-methoxyphenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(Br)ccc1C(NC(=O)Nc1cccc(C(F)(F)F)c1)C1=C(O)CCCC1=O
InChIInChI=1S/C22H20BrF3N2O4/c1-32-18-11-13(23)8-9-15(18)20(19-16(29)6-3-7-17(19)30)28-21(31)27-14-5-2-4-12(10-14)22(24,25)26/h2,4-5,8-11,20,29H,3,6-7H2,1H3,(H2,27,28,31)
InChIKeyGAYREUCAJSQAOH-UHFFFAOYSA-N
XLogP5.90
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.31
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-cyano-2-fluorophenyl)-(2-ethoxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea;triethyloxidanium;tetrafluoroborate
CID 160872987
1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2632843
tert-butyl N-[(S)-(2-bromo-4-cyanophenyl)-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]carbamate
CID 126718510
3-methoxy-4-[methylamino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]benzonitrile
CID 129191660
1-(1-hydroxy-3-methoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 106184189
1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 971869
(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 78972964
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
(2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate
CID 2025588
1-(4-bromo-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 102820650
4,5-dimethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 10110546
(4S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1342509

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-methoxyphenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(4-bromo-2-methoxyphenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 86732335) is 1-[(4-bromo-2-methoxyphenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(4-bromo-2-methoxyphenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(4-bromo-2-methoxyphenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea is COc1cc(Br)ccc1C(NC(=O)Nc1cccc(C(F)(F)F)c1)C1=C(O)CCCC1=O.
What is the InChIKey of 1-[(4-bromo-2-methoxyphenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is GAYREUCAJSQAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF3N2O4/c1-32-18-11-13(23)8-9-15(18)20(19-16(29)6-3-7-17(19)30)28-21(31)27-14-5-2-4-12(10-14)22(24,25)26/h2,4-5,8-11,20,29H,3,6-7H2,1H3,(H2,27,28,31).
What are the key properties of 1-[(4-bromo-2-methoxyphenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(4-bromo-2-methoxyphenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 513.31 g/mol, XLogP of 5.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-methoxyphenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 86732335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).