1-(2-cyclopropyloxan-4-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea

C17H21F3N2O2 — CID 86793486

IUPAC1-(2-cyclopropyloxan-4-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
SMILESO=C(NCCc1cc(F)c(F)c(F)c1)NC1CCOC(C2CC2)C1
InChIInChI=1S/C17H21F3N2O2/c18-13-7-10(8-14(19)16(13)20)3-5-21-17(23)22-12-4-6-24-15(9-12)11-1-2-11/h7-8,11-12,15H,1-6,9H2,(H2,21,22,23)
InChIKeyBEDJOBCEUJPXPZ-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.90
Rot. Bonds5

About 1-(2-cyclopropyloxan-4-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea

1-(2-cyclopropyloxan-4-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea (PubChem CID 86793486) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 1-(2-cyclopropyloxan-4-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(2-cyclopropyloxan-4-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
PubChem CID86793486
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Name1-(2-cyclopropyloxan-4-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
SMILESO=C(NCCc1cc(F)c(F)c(F)c1)NC1CCOC(C2CC2)C1
InChIInChI=1S/C17H21F3N2O2/c18-13-7-10(8-14(19)16(13)20)3-5-21-17(23)22-12-4-6-24-15(9-12)11-1-2-11/h7-8,11-12,15H,1-6,9H2,(H2,21,22,23)
InChIKeyBEDJOBCEUJPXPZ-UHFFFAOYSA-N
XLogP2.90
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-Cycloheptyl-3-{[4-(4-fluorophenyl)oxan-4-yl]methyl}urea
CID 71796603
4-[cyclopropyl(4-fluorobenzyl)amino]-N-isopentyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91919187
N~9~-(Tert-butyl)-4-(3-fluorobenzyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 124053251
4-[(3-Fluorophenyl)methyl]-N-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 124053252
N-[2-(2,4-difluorophenyl)ethyl]-4-ethoxypiperidine-1-carboxamide
CID 56788233
3-(3-phenylpropyl)-1-(tetrahydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)urea
CID 71796152
N-[2-(3,4-difluorophenyl)propyl]-4-methoxypiperidine-1-carboxamide
CID 72116234
1-(Oxan-4-yl)-3-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]urea
CID 72137178
1-[2-(2-Fluorophenyl)cyclopropyl]-3-(oxolan-2-ylmethyl)urea
CID 72145203
1-[2-(2,3-Difluorophenyl)cyclopropyl]-3-[1-(oxan-4-yl)ethyl]urea
CID 75381393
1-(1,1a,6,6a-Tetrahydrocyclopropa[a]inden-1-yl)-3-[2-(oxan-2-yl)ethyl]urea
CID 75500372
1-[2-(2,4-Difluorophenyl)cyclopropyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 84587197

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyloxan-4-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea?
The IUPAC name of 1-(2-cyclopropyloxan-4-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea (CID 86793486) is 1-(2-cyclopropyloxan-4-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea.
What is the SMILES notation for 1-(2-cyclopropyloxan-4-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea?
The canonical SMILES for 1-(2-cyclopropyloxan-4-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea is O=C(NCCc1cc(F)c(F)c(F)c1)NC1CCOC(C2CC2)C1.
What is the InChIKey of 1-(2-cyclopropyloxan-4-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea?
The InChIKey is BEDJOBCEUJPXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c18-13-7-10(8-14(19)16(13)20)3-5-21-17(23)22-12-4-6-24-15(9-12)11-1-2-11/h7-8,11-12,15H,1-6,9H2,(H2,21,22,23).
What are the key properties of 1-(2-cyclopropyloxan-4-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea?
1-(2-cyclopropyloxan-4-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea has a molecular weight of 342.36 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropyloxan-4-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea is sourced from PubChem (CID 86793486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).