1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-(trifluoromethoxy)phenyl]urea

C17H17BrF3N3O4 — CID 156854563

IUPAC1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1cc(NCCO)cc(OC(F)(F)F)c1)Nc1cc(Br)ccc1CO
InChIInChI=1S/C17H17BrF3N3O4/c18-11-2-1-10(9-26)15(5-11)24-16(27)23-13-6-12(22-3-4-25)7-14(8-13)28-17(19,20)21/h1-2,5-8,22,25-26H,3-4,9H2,(H2,23,24,27)
InChIKeyRESUDRKJIAAEAD-UHFFFAOYSA-N
MW464.24 g/mol
LogP3.89
Rot. Bonds7

About 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-(trifluoromethoxy)phenyl]urea

1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-(trifluoromethoxy)phenyl]urea (PubChem CID 156854563) has the molecular formula C17H17BrF3N3O4 and a molecular weight of 464.24 g/mol. Its IUPAC name is 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-(trifluoromethoxy)phenyl]urea
PubChem CID156854563
Molecular FormulaC17H17BrF3N3O4
Molecular Weight464.24 g/mol
Exact Mass463.04
IUPAC Name1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1cc(NCCO)cc(OC(F)(F)F)c1)Nc1cc(Br)ccc1CO
InChIInChI=1S/C17H17BrF3N3O4/c18-11-2-1-10(9-26)15(5-11)24-16(27)23-13-6-12(22-3-4-25)7-14(8-13)28-17(19,20)21/h1-2,5-8,22,25-26H,3-4,9H2,(H2,23,24,27)
InChIKeyRESUDRKJIAAEAD-UHFFFAOYSA-N
XLogP3.89
TPSA102.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.24
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-chloro-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-methoxyphenyl]urea
CID 156854692
1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 166747597
1-[3-bromo-2-(hydroxymethyl)phenyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]urea
CID 166747576
1-[3-(2-aminoethylamino)-5-methoxyphenyl]-3-[5-fluoro-2-(hydroxymethyl)phenyl]urea
CID 156854477
1-[5-bromo-2-(hydroxymethyl)phenyl]-3-(2-fluoro-4-pyridinyl)urea
CID 156854469
[5-bromo-2-(hydroxymethyl)phenyl]carbamic acid
CID 146422384
2-[(3-bromophenyl)carbamoylamino]-N-(3-hydroxypropyl)-4-(trifluoromethoxy)benzamide
CID 170692568
4-bromo-2-[(3,5-dibromophenyl)carbamoylamino]-N-(2-hydroxyethyl)benzamide
CID 156854234
2-[(3,5-dibromophenyl)carbamoylamino]-N-ethyl-4-(trifluoromethoxy)benzamide
CID 156854258
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)phenyl]urea
CID 139246694
1-[3-chloro-5-(trifluoromethoxy)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea
CID 175721929
1-(3,5-dichlorophenyl)-3-[2-(hydrazinecarbonyl)-5-(trifluoromethoxy)phenyl]urea
CID 166747484

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-(trifluoromethoxy)phenyl]urea (CID 156854563) is 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-(trifluoromethoxy)phenyl]urea is O=C(Nc1cc(NCCO)cc(OC(F)(F)F)c1)Nc1cc(Br)ccc1CO.
What is the InChIKey of 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-(trifluoromethoxy)phenyl]urea?
The InChIKey is RESUDRKJIAAEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF3N3O4/c18-11-2-1-10(9-26)15(5-11)24-16(27)23-13-6-12(22-3-4-25)7-14(8-13)28-17(19,20)21/h1-2,5-8,22,25-26H,3-4,9H2,(H2,23,24,27).
What are the key properties of 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-(trifluoromethoxy)phenyl]urea?
1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-(trifluoromethoxy)phenyl]urea has a molecular weight of 464.24 g/mol, XLogP of 3.89, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 156854563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).