1-[2-(oxan-3-yl)phenyl]-1-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea

C20H19F6N3O2 — CID 149162039

IUPAC1-[2-(oxan-3-yl)phenyl]-1-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)n1)N(CC(F)(F)F)c1ccccc1C1CCCOC1
InChIInChI=1S/C20H19F6N3O2/c21-19(22,23)12-29(15-7-2-1-6-14(15)13-5-4-10-31-11-13)18(30)28-17-9-3-8-16(27-17)20(24,25)26/h1-3,6-9,13H,4-5,10-12H2,(H,27,28,30)
InChIKeyVAJMKXZXPWIZLH-UHFFFAOYSA-N
MW447.38 g/mol
LogP5.60
Rot. Bonds4

About 1-[2-(oxan-3-yl)phenyl]-1-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea

1-[2-(oxan-3-yl)phenyl]-1-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 149162039) has the molecular formula C20H19F6N3O2 and a molecular weight of 447.38 g/mol. Its IUPAC name is 1-[2-(oxan-3-yl)phenyl]-1-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-(oxan-3-yl)phenyl]-1-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID149162039
Molecular FormulaC20H19F6N3O2
Molecular Weight447.38 g/mol
Exact Mass447.14
IUPAC Name1-[2-(oxan-3-yl)phenyl]-1-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)n1)N(CC(F)(F)F)c1ccccc1C1CCCOC1
InChIInChI=1S/C20H19F6N3O2/c21-19(22,23)12-29(15-7-2-1-6-14(15)13-5-4-10-31-11-13)18(30)28-17-9-3-8-16(27-17)20(24,25)26/h1-3,6-9,13H,4-5,10-12H2,(H,27,28,30)
InChIKeyVAJMKXZXPWIZLH-UHFFFAOYSA-N
XLogP5.60
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.38
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-(oxan-3-yl)phenyl]-1-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(1-benzylpiperidin-4-yl)oxan-4-yl]methyl]-N-[6-(trifluoromethyl)pyridin-2-yl]propanamide
CID 126539478
6-(4-fluorophenyl)-4-isobutyl-2-((tetrahydro-2H-pyran-4-yl)methylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45267756
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(6-methylpyridin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134554655
US11407737, Example 32
CID 162764831
1-[2-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-[2-(trifluoromethoxymethyl)phenyl]urea
CID 71590323
1-(pyridin-3-yl(tetrahydro-2H-pyran-4-yl)methyl)-3-(2-(trifluoromethyl)phenyl)urea
CID 91629837
1-(2,6-Difluorophenyl)-1-[6-(4-fluoro-2-methylphenyl)-5-(2-hydroxyethyl)-2-pyridinyl]urea
CID 9952869
6-cyclopropyl-N-(3,5-difluorophenyl)-5-[(oxan-4-ylmethylamino)methyl]pyridin-2-amine
CID 11327585
1-(2,6-Difluorophenyl)-1-[6-(2,4-difluorophenyl)-5-(2-hydroxyethyl)-2-pyridinyl]urea
CID 20596506
1-[6-(2,4-Difluorocyclohexa-2,4-dien-1-yl)-5-(2-hydroxyethyl)-2-pyridinyl]-1-(2,6-difluorophenyl)urea
CID 20596513
2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]ethyl carbamate
CID 20596571
1-(2,6-Difluorophenyl)-1-[5-(2-hydroxyethyl)-6-(2-methylphenyl)-2-pyridinyl]urea
CID 21061443

Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxan-3-yl)phenyl]-1-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[2-(oxan-3-yl)phenyl]-1-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea (CID 149162039) is 1-[2-(oxan-3-yl)phenyl]-1-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[2-(oxan-3-yl)phenyl]-1-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[2-(oxan-3-yl)phenyl]-1-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea is O=C(Nc1cccc(C(F)(F)F)n1)N(CC(F)(F)F)c1ccccc1C1CCCOC1.
What is the InChIKey of 1-[2-(oxan-3-yl)phenyl]-1-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is VAJMKXZXPWIZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N3O2/c21-19(22,23)12-29(15-7-2-1-6-14(15)13-5-4-10-31-11-13)18(30)28-17-9-3-8-16(27-17)20(24,25)26/h1-3,6-9,13H,4-5,10-12H2,(H,27,28,30).
What are the key properties of 1-[2-(oxan-3-yl)phenyl]-1-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea?
1-[2-(oxan-3-yl)phenyl]-1-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 447.38 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxan-3-yl)phenyl]-1-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 149162039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).