1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-3-[2-(trifluoromethoxy)phenyl]urea

C19H21F3N2O6 — CID 52531269

IUPAC1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESCOc1cccc(OC)c1OC[C@H](O)CNC(=O)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C19H21F3N2O6/c1-27-15-8-5-9-16(28-2)17(15)29-11-12(25)10-23-18(26)24-13-6-3-4-7-14(13)30-19(20,21)22/h3-9,12,25H,10-11H2,1-2H3,(H2,23,24,26)/t12-/m1/s1
InChIKeyVOLHSZYJQFBFQD-GFCCVEGCSA-N
MW430.38 g/mol
LogP3.16
Rot. Bonds9

About 1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-3-[2-(trifluoromethoxy)phenyl]urea

1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 52531269) has the molecular formula C19H21F3N2O6 and a molecular weight of 430.38 g/mol. Its IUPAC name is 1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-3-[2-(trifluoromethoxy)phenyl]urea
PubChem CID52531269
Molecular FormulaC19H21F3N2O6
Molecular Weight430.38 g/mol
Exact Mass430.14
IUPAC Name1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESCOc1cccc(OC)c1OC[C@H](O)CNC(=O)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C19H21F3N2O6/c1-27-15-8-5-9-16(28-2)17(15)29-11-12(25)10-23-18(26)24-13-6-3-4-7-14(13)30-19(20,21)22/h3-9,12,25H,10-11H2,1-2H3,(H2,23,24,26)/t12-/m1/s1
InChIKeyVOLHSZYJQFBFQD-GFCCVEGCSA-N
XLogP3.16
TPSA98.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(trifluoromethoxy)phenyl]urea
CID 111431252
1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3817679
1-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 6975841
1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 47033484
2-(2,6-dichlorophenyl)-N-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]acetamide
CID 47931716
4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
CID 61185657
1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 52595761
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 4995803
1-[(5-fluoro-2-methylphenyl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 3594769
1-(3-amino-2-methylpropyl)-3-(2-methoxyphenyl)urea
CID 55102521
1-[(4-chlorophenyl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 3859950
3-[[(2-methoxyphenyl)carbamoylamino]methyl]pentanoic acid
CID 81066539

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 52531269) is 1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-3-[2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-3-[2-(trifluoromethoxy)phenyl]urea is COc1cccc(OC)c1OC[C@H](O)CNC(=O)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The InChIKey is VOLHSZYJQFBFQD-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21F3N2O6/c1-27-15-8-5-9-16(28-2)17(15)29-11-12(25)10-23-18(26)24-13-6-3-4-7-14(13)30-19(20,21)22/h3-9,12,25H,10-11H2,1-2H3,(H2,23,24,26)/t12-/m1/s1.
What are the key properties of 1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-3-[2-(trifluoromethoxy)phenyl]urea?
1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 430.38 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 52531269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).