ethane;1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]urea

C20H23F6N3O3 — CID 171787255

IUPACethane;1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]urea
SMILESCC.COc1ccc(C(NC(=O)NCc2ccnc(OCC(F)(F)F)c2)C(F)(F)F)cc1
InChIInChI=1S/C18H17F6N3O3.C2H6/c1-29-13-4-2-12(3-5-13)15(18(22,23)24)27-16(28)26-9-11-6-7-25-14(8-11)30-10-17(19,20)21;1-2/h2-8,15H,9-10H2,1H3,(H2,26,27,28);1-2H3
InChIKeyPNJSYXFFLAJQTK-UHFFFAOYSA-N
MW467.41 g/mol
LogP5.16
Rot. Bonds7

About ethane;1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]urea

ethane;1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]urea (PubChem CID 171787255) has the molecular formula C20H23F6N3O3 and a molecular weight of 467.41 g/mol. Its IUPAC name is ethane;1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Nameethane;1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]urea
PubChem CID171787255
Molecular FormulaC20H23F6N3O3
Molecular Weight467.41 g/mol
Exact Mass467.16
IUPAC Nameethane;1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]urea
SMILESCC.COc1ccc(C(NC(=O)NCc2ccnc(OCC(F)(F)F)c2)C(F)(F)F)cc1
InChIInChI=1S/C18H17F6N3O3.C2H6/c1-29-13-4-2-12(3-5-13)15(18(22,23)24)27-16(28)26-9-11-6-7-25-14(8-11)30-10-17(19,20)21;1-2/h2-8,15H,9-10H2,1H3,(H2,26,27,28);1-2H3
InChIKeyPNJSYXFFLAJQTK-UHFFFAOYSA-N
XLogP5.16
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.41
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethane;1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]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

1-[(1R)-2-fluoro-1-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 171787411
methyl N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate
CID 171787356
1-[1-(furan-2-yl)propan-2-yl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 55747068
1-(tert-butylsulfanylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 155043342
1-[2-[1-(1,1-difluoroethyl)cyclopropyl]-2-hydroxyethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 170431035
1-(1-bicyclo[1.1.1]pentanyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 162524382
1-(furan-2-ylmethyl)-3-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]urea
CID 124596181
1-amino-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 119847030
3,3-dimethyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]cyclobutane-1-carboxamide
CID 178036152
methyl 3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoylamino]benzoate
CID 47040078
N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyridine-4-carboxamide
CID 39503685
4-(4-methoxyphenyl)-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]piperazine-1-carboximidamide
CID 111242245

Frequently Asked Questions

What is the IUPAC name of ethane;1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]urea?
The IUPAC name of ethane;1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]urea (CID 171787255) is ethane;1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]urea.
What is the SMILES notation for ethane;1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]urea?
The canonical SMILES for ethane;1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]urea is CC.COc1ccc(C(NC(=O)NCc2ccnc(OCC(F)(F)F)c2)C(F)(F)F)cc1.
What is the InChIKey of ethane;1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]urea?
The InChIKey is PNJSYXFFLAJQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N3O3.C2H6/c1-29-13-4-2-12(3-5-13)15(18(22,23)24)27-16(28)26-9-11-6-7-25-14(8-11)30-10-17(19,20)21;1-2/h2-8,15H,9-10H2,1H3,(H2,26,27,28);1-2H3.
What are the key properties of ethane;1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]urea?
ethane;1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]urea has a molecular weight of 467.41 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 171787255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).