1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methyl-3-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]urea

C24H29F3N2O5 — CID 166195939

IUPAC1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methyl-3-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]urea
SMILESCc1ccc(NC(=O)N(C)CC(O)COc2ccc(C(F)(F)F)cc2)c(OCC2CCCO2)c1
InChIInChI=1S/C24H29F3N2O5/c1-16-5-10-21(22(12-16)34-15-20-4-3-11-32-20)28-23(31)29(2)13-18(30)14-33-19-8-6-17(7-9-19)24(25,26)27/h5-10,12,18,20,30H,3-4,11,13-15H2,1-2H3,(H,28,31)
InChIKeyFBKHEYYWLJQNDI-UHFFFAOYSA-N
MW482.50 g/mol
LogP4.48
Rot. Bonds9

About 1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methyl-3-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]urea

1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methyl-3-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]urea (PubChem CID 166195939) has the molecular formula C24H29F3N2O5 and a molecular weight of 482.50 g/mol. Its IUPAC name is 1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methyl-3-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methyl-3-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]urea
PubChem CID166195939
Molecular FormulaC24H29F3N2O5
Molecular Weight482.50 g/mol
Exact Mass482.20
IUPAC Name1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methyl-3-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]urea
SMILESCc1ccc(NC(=O)N(C)CC(O)COc2ccc(C(F)(F)F)cc2)c(OCC2CCCO2)c1
InChIInChI=1S/C24H29F3N2O5/c1-16-5-10-21(22(12-16)34-15-20-4-3-11-32-20)28-23(31)29(2)13-18(30)14-33-19-8-6-17(7-9-19)24(25,26)27/h5-10,12,18,20,30H,3-4,11,13-15H2,1-2H3,(H,28,31)
InChIKeyFBKHEYYWLJQNDI-UHFFFAOYSA-N
XLogP4.48
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-3-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95259007
1-(2-hydroxy-3-methoxypropyl)-1-methyl-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea
CID 86838076
3-methyl-N-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]butanamide
CID 94621924
4-(aminomethyl)-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 119300251
3-(4-fluorophenyl)-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methylurea
CID 60526456
N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-4-methylsulfonylbenzamide
CID 166192418
6-methyl-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]pyridine-3-carboxamide
CID 60574803
N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 60574936
5-[[4-methyl-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]furan-2-carboxylic acid
CID 129466833
7-amino-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]heptanamide
CID 119743232
N-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-5-nitrofuran-2-carboxamide
CID 94646470
4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 119182039

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methyl-3-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]urea?
The IUPAC name of 1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methyl-3-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]urea (CID 166195939) is 1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methyl-3-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methyl-3-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]urea?
The canonical SMILES for 1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methyl-3-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]urea is Cc1ccc(NC(=O)N(C)CC(O)COc2ccc(C(F)(F)F)cc2)c(OCC2CCCO2)c1.
What is the InChIKey of 1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methyl-3-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]urea?
The InChIKey is FBKHEYYWLJQNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O5/c1-16-5-10-21(22(12-16)34-15-20-4-3-11-32-20)28-23(31)29(2)13-18(30)14-33-19-8-6-17(7-9-19)24(25,26)27/h5-10,12,18,20,30H,3-4,11,13-15H2,1-2H3,(H,28,31).
What are the key properties of 1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methyl-3-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]urea?
1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methyl-3-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]urea has a molecular weight of 482.50 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methyl-3-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]urea is sourced from PubChem (CID 166195939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).