1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C21H24F3N3O4 — CID 25014777

IUPAC1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc(OCCCN2CCOCC2)c1
InChIInChI=1S/C21H24F3N3O4/c22-21(23,24)31-18-7-5-16(6-8-18)25-20(28)26-17-3-1-4-19(15-17)30-12-2-9-27-10-13-29-14-11-27/h1,3-8,15H,2,9-14H2,(H2,25,26,28)
InChIKeyYELZGEFNOOXIBO-UHFFFAOYSA-N
MW439.43 g/mol
LogP4.33
Rot. Bonds8

About 1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 25014777) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is 1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID25014777
Molecular FormulaC21H24F3N3O4
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Name1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc(OCCCN2CCOCC2)c1
InChIInChI=1S/C21H24F3N3O4/c22-21(23,24)31-18-7-5-16(6-8-18)25-20(28)26-17-3-1-4-19(15-17)30-12-2-9-27-10-13-29-14-11-27/h1,3-8,15H,2,9-14H2,(H2,25,26,28)
InChIKeyYELZGEFNOOXIBO-UHFFFAOYSA-N
XLogP4.33
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-Fluorophenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 25093351
4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 23071856
1-(4-(3-Morpholinopropoxy)phenyl)-3-phenylurea
CID 25014697
1-(3-(3-Morpholinopropoxy)phenyl)-3-phenylurea
CID 25015710
1-(3-(3-Morpholinopropoxy)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 25014530
1-(4-(3-Morpholinopropoxy)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 25014776
1-(4-Fluoro-3-(3-morpholinopropoxy)phenyl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 25015206
1-(4-(3-Morpholinopropoxy)phenyl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 25015279
[4-[(3-Phenoxyphenyl)carbamoylamino]phenyl] sulfamate
CID 70694602
1-[3-Fluoro-4-(trifluoromethoxy)phenyl]-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]urea
CID 118409147
N-(4-methoxyphenyl)morpholine-4-carboxamide
CID 321216
2-Ethyl-N-(3-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine-4-carboxamide
CID 16018053

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 25014777) is 1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc(OCCCN2CCOCC2)c1.
What is the InChIKey of 1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is YELZGEFNOOXIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O4/c22-21(23,24)31-18-7-5-16(6-8-18)25-20(28)26-17-3-1-4-19(15-17)30-12-2-9-27-10-13-29-14-11-27/h1,3-8,15H,2,9-14H2,(H2,25,26,28).
What are the key properties of 1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 439.43 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 25014777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).