1-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-[[2-[[4-[4-(methylamino)butanoyl]phenyl]methoxy]phenyl]methyl]urea

C28H30F3N3O5 — CID 147615367

IUPAC1-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-[[2-[[4-[4-(methylamino)butanoyl]phenyl]methoxy]phenyl]methyl]urea
SMILESCNCCCC(=O)c1ccc(COc2ccccc2CNC(=O)Nc2cc(OC(F)(F)F)ccc2OC)cc1
InChIInChI=1S/C28H30F3N3O5/c1-32-15-5-7-24(35)20-11-9-19(10-12-20)18-38-25-8-4-3-6-21(25)17-33-27(36)34-23-16-22(39-28(29,30)31)13-14-26(23)37-2/h3-4,6,8-14,16,32H,5,7,15,17-18H2,1-2H3,(H2,33,34,36)
InChIKeyGCUUCWHUOQLVKH-UHFFFAOYSA-N
MW545.56 g/mol
LogP5.68
Rot. Bonds13

About 1-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-[[2-[[4-[4-(methylamino)butanoyl]phenyl]methoxy]phenyl]methyl]urea

1-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-[[2-[[4-[4-(methylamino)butanoyl]phenyl]methoxy]phenyl]methyl]urea (PubChem CID 147615367) has the molecular formula C28H30F3N3O5 and a molecular weight of 545.56 g/mol. Its IUPAC name is 1-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-[[2-[[4-[4-(methylamino)butanoyl]phenyl]methoxy]phenyl]methyl]urea.

Molecular Properties

Compound Name1-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-[[2-[[4-[4-(methylamino)butanoyl]phenyl]methoxy]phenyl]methyl]urea
PubChem CID147615367
Molecular FormulaC28H30F3N3O5
Molecular Weight545.56 g/mol
Exact Mass545.21
IUPAC Name1-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-[[2-[[4-[4-(methylamino)butanoyl]phenyl]methoxy]phenyl]methyl]urea
SMILESCNCCCC(=O)c1ccc(COc2ccccc2CNC(=O)Nc2cc(OC(F)(F)F)ccc2OC)cc1
InChIInChI=1S/C28H30F3N3O5/c1-32-15-5-7-24(35)20-11-9-19(10-12-20)18-38-25-8-4-3-6-21(25)17-33-27(36)34-23-16-22(39-28(29,30)31)13-14-26(23)37-2/h3-4,6,8-14,16,32H,5,7,15,17-18H2,1-2H3,(H2,33,34,36)
InChIKeyGCUUCWHUOQLVKH-UHFFFAOYSA-N
XLogP5.68
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.56
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-[[2-[[4-[4-(methylamino)butanoyl]phenyl]methoxy]phenyl]methyl]urea with MolForge

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Related Compounds

4-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide
CID 126669737
N-[2-(dimethylamino)ethyl]-4-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide
CID 126669725
3-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzoic acid
CID 126669353
1-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]urea
CID 126669515
[4-[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]benzoyl]azanium
CID 145268886
1-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]urea
CID 126669722
1-[2-methoxy-5-(trifluoromethoxymethyl)phenyl]-3-[[2-(4-methylphenoxy)phenyl]methyl]urea
CID 135215449
4-[2-[[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide
CID 126669544
4-[[2-[[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide
CID 126669548
1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3817679
1-[(2,3-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 55816924
1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 53415502

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-[[2-[[4-[4-(methylamino)butanoyl]phenyl]methoxy]phenyl]methyl]urea?
The IUPAC name of 1-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-[[2-[[4-[4-(methylamino)butanoyl]phenyl]methoxy]phenyl]methyl]urea (CID 147615367) is 1-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-[[2-[[4-[4-(methylamino)butanoyl]phenyl]methoxy]phenyl]methyl]urea.
What is the SMILES notation for 1-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-[[2-[[4-[4-(methylamino)butanoyl]phenyl]methoxy]phenyl]methyl]urea?
The canonical SMILES for 1-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-[[2-[[4-[4-(methylamino)butanoyl]phenyl]methoxy]phenyl]methyl]urea is CNCCCC(=O)c1ccc(COc2ccccc2CNC(=O)Nc2cc(OC(F)(F)F)ccc2OC)cc1.
What is the InChIKey of 1-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-[[2-[[4-[4-(methylamino)butanoyl]phenyl]methoxy]phenyl]methyl]urea?
The InChIKey is GCUUCWHUOQLVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O5/c1-32-15-5-7-24(35)20-11-9-19(10-12-20)18-38-25-8-4-3-6-21(25)17-33-27(36)34-23-16-22(39-28(29,30)31)13-14-26(23)37-2/h3-4,6,8-14,16,32H,5,7,15,17-18H2,1-2H3,(H2,33,34,36).
What are the key properties of 1-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-[[2-[[4-[4-(methylamino)butanoyl]phenyl]methoxy]phenyl]methyl]urea?
1-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-[[2-[[4-[4-(methylamino)butanoyl]phenyl]methoxy]phenyl]methyl]urea has a molecular weight of 545.56 g/mol, XLogP of 5.68, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-[[2-[[4-[4-(methylamino)butanoyl]phenyl]methoxy]phenyl]methyl]urea is sourced from PubChem (CID 147615367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).