1-(3-formylphenyl)-3-[2-[3-(methylamino)propoxy]-5-(trifluoromethyl)phenyl]urea

C19H20F3N3O3 — CID 90105992

IUPAC1-(3-formylphenyl)-3-[2-[3-(methylamino)propoxy]-5-(trifluoromethyl)phenyl]urea
SMILESCNCCCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc(C=O)c1
InChIInChI=1S/C19H20F3N3O3/c1-23-8-3-9-28-17-7-6-14(19(20,21)22)11-16(17)25-18(27)24-15-5-2-4-13(10-15)12-26/h2,4-7,10-12,23H,3,8-9H2,1H3,(H2,24,25,27)
InChIKeyIKVHKFPXACRQGC-UHFFFAOYSA-N
MW395.38 g/mol
LogP4.15
Rot. Bonds8

About 1-(3-formylphenyl)-3-[2-[3-(methylamino)propoxy]-5-(trifluoromethyl)phenyl]urea

1-(3-formylphenyl)-3-[2-[3-(methylamino)propoxy]-5-(trifluoromethyl)phenyl]urea (PubChem CID 90105992) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is 1-(3-formylphenyl)-3-[2-[3-(methylamino)propoxy]-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-formylphenyl)-3-[2-[3-(methylamino)propoxy]-5-(trifluoromethyl)phenyl]urea
PubChem CID90105992
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Name1-(3-formylphenyl)-3-[2-[3-(methylamino)propoxy]-5-(trifluoromethyl)phenyl]urea
SMILESCNCCCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc(C=O)c1
InChIInChI=1S/C19H20F3N3O3/c1-23-8-3-9-28-17-7-6-14(19(20,21)22)11-16(17)25-18(27)24-15-5-2-4-13(10-15)12-26/h2,4-7,10-12,23H,3,8-9H2,1H3,(H2,24,25,27)
InChIKeyIKVHKFPXACRQGC-UHFFFAOYSA-N
XLogP4.15
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-formylphenyl)-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]urea
CID 90105726
N-methyl-4-[3-[[2-[2-(methylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 58919866
1-(3-formylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 87362484
3-(phenylcarbamoylamino)-N-[2-propoxy-5-(trifluoromethyl)phenyl]propanamide
CID 55336790
1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108882674
N-[2,5-diethoxy-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 5163768
2-chloro-N-[2-propoxy-5-(trifluoromethyl)phenyl]acetamide
CID 4656638
1-(3-formylphenyl)-3-(2-methoxy-5-nitrophenyl)urea
CID 90104893
2-(2-formylphenoxy)-N-[2-propoxy-5-(trifluoromethyl)phenyl]acetamide
CID 7762762
1-[2-(2-fluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 112970275
1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108881565
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499

Frequently Asked Questions

What is the IUPAC name of 1-(3-formylphenyl)-3-[2-[3-(methylamino)propoxy]-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3-formylphenyl)-3-[2-[3-(methylamino)propoxy]-5-(trifluoromethyl)phenyl]urea (CID 90105992) is 1-(3-formylphenyl)-3-[2-[3-(methylamino)propoxy]-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3-formylphenyl)-3-[2-[3-(methylamino)propoxy]-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3-formylphenyl)-3-[2-[3-(methylamino)propoxy]-5-(trifluoromethyl)phenyl]urea is CNCCCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc(C=O)c1.
What is the InChIKey of 1-(3-formylphenyl)-3-[2-[3-(methylamino)propoxy]-5-(trifluoromethyl)phenyl]urea?
The InChIKey is IKVHKFPXACRQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c1-23-8-3-9-28-17-7-6-14(19(20,21)22)11-16(17)25-18(27)24-15-5-2-4-13(10-15)12-26/h2,4-7,10-12,23H,3,8-9H2,1H3,(H2,24,25,27).
What are the key properties of 1-(3-formylphenyl)-3-[2-[3-(methylamino)propoxy]-5-(trifluoromethyl)phenyl]urea?
1-(3-formylphenyl)-3-[2-[3-(methylamino)propoxy]-5-(trifluoromethyl)phenyl]urea has a molecular weight of 395.38 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-formylphenyl)-3-[2-[3-(methylamino)propoxy]-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90105992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).