1-(4-anilino-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-(2-hydroxy-5-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea

C35H29F6N5O5 — CID 158739006

IUPAC1-(4-anilino-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-(2-hydroxy-5-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(O)c(NC(=O)Nc2cccc(C(F)(F)F)c2)c1.O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Nc2ccccc2)cc1O
InChIInChI=1S/C20H16F3N3O2.C15H13F3N2O3/c21-20(22,23)13-5-4-8-15(11-13)25-19(28)26-17-10-9-16(12-18(17)27)24-14-6-2-1-3-7-14;1-23-11-5-6-13(21)12(8-11)20-14(22)19-10-4-2-3-9(7-10)15(16,17)18/h1-12,24,27H,(H2,25,26,28);2-8,21H,1H3,(H2,19,20,22)
InChIKeyIMAWBZXFQIXJOV-UHFFFAOYSA-N
MW713.64 g/mol
LogP9.86
Rot. Bonds7

About 1-(4-anilino-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-(2-hydroxy-5-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea

1-(4-anilino-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-(2-hydroxy-5-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 158739006) has the molecular formula C35H29F6N5O5 and a molecular weight of 713.64 g/mol. Its IUPAC name is 1-(4-anilino-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-(2-hydroxy-5-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-anilino-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-(2-hydroxy-5-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID158739006
Molecular FormulaC35H29F6N5O5
Molecular Weight713.64 g/mol
Exact Mass713.21
IUPAC Name1-(4-anilino-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-(2-hydroxy-5-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(O)c(NC(=O)Nc2cccc(C(F)(F)F)c2)c1.O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Nc2ccccc2)cc1O
InChIInChI=1S/C20H16F3N3O2.C15H13F3N2O3/c21-20(22,23)13-5-4-8-15(11-13)25-19(28)26-17-10-9-16(12-18(17)27)24-14-6-2-1-3-7-14;1-23-11-5-6-13(21)12(8-11)20-14(22)19-10-4-2-3-9(7-10)15(16,17)18/h1-12,24,27H,(H2,25,26,28);2-8,21H,1H3,(H2,19,20,22)
InChIKeyIMAWBZXFQIXJOV-UHFFFAOYSA-N
XLogP9.86
TPSA143.98 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.64
LogP ≤ 59.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 971869
1-[5-[amino(dihydroxy)-λ4-sulfanyl]-2-anilinophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 163431618
1-(2,6-dimethoxy-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2741388
2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 10268726
1-(2,4-dihydroxyphenyl)-3-(3-methoxyphenyl)urea
CID 69014425
1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea
CID 2305670
4,5-dimethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 10110546
1-(3,4-dichlorophenyl)-3-(2-hydroxy-5-methoxyphenyl)urea
CID 139743679
1-(4-benzoylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 134095686
1-(4-anilino-2-methoxyphenyl)-3-phenylurea
CID 110179401
1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 108886280
1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2632843

Frequently Asked Questions

What is the IUPAC name of 1-(4-anilino-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-(2-hydroxy-5-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-anilino-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-(2-hydroxy-5-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 158739006) is 1-(4-anilino-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-(2-hydroxy-5-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-anilino-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-(2-hydroxy-5-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-anilino-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-(2-hydroxy-5-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea is COc1ccc(O)c(NC(=O)Nc2cccc(C(F)(F)F)c2)c1.O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Nc2ccccc2)cc1O.
What is the InChIKey of 1-(4-anilino-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-(2-hydroxy-5-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is IMAWBZXFQIXJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2.C15H13F3N2O3/c21-20(22,23)13-5-4-8-15(11-13)25-19(28)26-17-10-9-16(12-18(17)27)24-14-6-2-1-3-7-14;1-23-11-5-6-13(21)12(8-11)20-14(22)19-10-4-2-3-9(7-10)15(16,17)18/h1-12,24,27H,(H2,25,26,28);2-8,21H,1H3,(H2,19,20,22).
What are the key properties of 1-(4-anilino-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-(2-hydroxy-5-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(4-anilino-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-(2-hydroxy-5-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 713.64 g/mol, XLogP of 9.86, 7 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-anilino-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-(2-hydroxy-5-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 158739006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).