1-(4-chlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-dichlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-difluoro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea

C40H26Cl3F9N6O6 — CID 157385128

IUPAC1-(4-chlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-dichlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-difluoro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(F)cc(F)c1O.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc(F)cc(F)c1O.O=C(Nc1ccc(Cl)cc1)Nc1cc(F)cc(F)c1O
InChIInChI=1S/C14H9F5N2O2.C13H8Cl2F2N2O2.C13H9ClF2N2O2/c15-8-5-10(16)12(22)11(6-8)21-13(23)20-9-3-1-7(2-4-9)14(17,18)19;14-6-1-7(15)3-9(2-6)18-13(21)19-11-5-8(16)4-10(17)12(11)20;14-7-1-3-9(4-2-7)17-13(20)18-11-6-8(15)5-10(16)12(11)19/h1-6,22H,(H2,20,21,23);1-5,20H,(H2,18,19,21);1-6,19H,(H2,17,18,20)
InChIKeyBLIMYWFHAYQQPT-UHFFFAOYSA-N
MW964.02 g/mol
LogP12.92
Rot. Bonds6

About 1-(4-chlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-dichlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-difluoro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea

1-(4-chlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-dichlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-difluoro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 157385128) has the molecular formula C40H26Cl3F9N6O6 and a molecular weight of 964.02 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-dichlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-difluoro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-dichlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-difluoro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID157385128
Molecular FormulaC40H26Cl3F9N6O6
Molecular Weight964.02 g/mol
Exact Mass962.08
IUPAC Name1-(4-chlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-dichlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-difluoro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(F)cc(F)c1O.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc(F)cc(F)c1O.O=C(Nc1ccc(Cl)cc1)Nc1cc(F)cc(F)c1O
InChIInChI=1S/C14H9F5N2O2.C13H8Cl2F2N2O2.C13H9ClF2N2O2/c15-8-5-10(16)12(22)11(6-8)21-13(23)20-9-3-1-7(2-4-9)14(17,18)19;14-6-1-7(15)3-9(2-6)18-13(21)19-11-5-8(16)4-10(17)12(11)20;14-7-1-3-9(4-2-7)17-13(20)18-11-6-8(15)5-10(16)12(11)19/h1-6,22H,(H2,20,21,23);1-5,20H,(H2,18,19,21);1-6,19H,(H2,17,18,20)
InChIKeyBLIMYWFHAYQQPT-UHFFFAOYSA-N
XLogP12.92
TPSA184.08 Ų
H-Bond Donors9
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.02
LogP ≤ 512.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-chlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-dichlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-difluoro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
1-(3,5-dichlorophenyl)-3-[3,5-difluoro-2-(hydroxymethyl)phenyl]urea
CID 166747549
1-(3,5-dichlorophenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 54332053
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-difluorophenyl)urea
CID 17265299
5-fluoro-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 57011310
1-(4-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 17300332
1-(4-chlorophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 727784
1-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 727768
N-(4-chlorophenyl)-N'-[2-chloro-5-(trifluoromethyl)phenyl]oxamide
CID 108987079
1-(4-chloro-3-fluoro-1H-indol-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 155412414
1-(3-chloro-4-methylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 17262540
N'-(3-chloro-4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108530569

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-dichlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-difluoro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-dichlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-difluoro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea (CID 157385128) is 1-(4-chlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-dichlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-difluoro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-dichlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-difluoro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-dichlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-difluoro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(F)cc(F)c1O.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc(F)cc(F)c1O.O=C(Nc1ccc(Cl)cc1)Nc1cc(F)cc(F)c1O.
What is the InChIKey of 1-(4-chlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-dichlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-difluoro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is BLIMYWFHAYQQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F5N2O2.C13H8Cl2F2N2O2.C13H9ClF2N2O2/c15-8-5-10(16)12(22)11(6-8)21-13(23)20-9-3-1-7(2-4-9)14(17,18)19;14-6-1-7(15)3-9(2-6)18-13(21)19-11-5-8(16)4-10(17)12(11)20;14-7-1-3-9(4-2-7)17-13(20)18-11-6-8(15)5-10(16)12(11)19/h1-6,22H,(H2,20,21,23);1-5,20H,(H2,18,19,21);1-6,19H,(H2,17,18,20).
What are the key properties of 1-(4-chlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-dichlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-difluoro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(4-chlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-dichlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-difluoro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 964.02 g/mol, XLogP of 12.92, 6 rotatable bonds, 9 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-dichlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-difluoro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 157385128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).