1-(2-propan-2-yloxy-3-pyridinyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea

C18H20F3N3O3 — CID 112835406

IUPAC1-(2-propan-2-yloxy-3-pyridinyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
SMILESCC(C)Oc1ncccc1NC(=O)NCc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C18H20F3N3O3/c1-12(2)27-16-15(7-4-8-22-16)24-17(25)23-10-13-5-3-6-14(9-13)26-11-18(19,20)21/h3-9,12H,10-11H2,1-2H3,(H2,23,24,25)
InChIKeyVBJGKJVWDDETQM-UHFFFAOYSA-N
MW383.37 g/mol
LogP4.13
Rot. Bonds7

About 1-(2-propan-2-yloxy-3-pyridinyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea

1-(2-propan-2-yloxy-3-pyridinyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea (PubChem CID 112835406) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is 1-(2-propan-2-yloxy-3-pyridinyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-propan-2-yloxy-3-pyridinyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
PubChem CID112835406
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name1-(2-propan-2-yloxy-3-pyridinyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
SMILESCC(C)Oc1ncccc1NC(=O)NCc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C18H20F3N3O3/c1-12(2)27-16-15(7-4-8-22-16)24-17(25)23-10-13-5-3-6-14(9-13)26-11-18(19,20)21/h3-9,12H,10-11H2,1-2H3,(H2,23,24,25)
InChIKeyVBJGKJVWDDETQM-UHFFFAOYSA-N
XLogP4.13
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(2-propan-2-yloxy-3-pyridinyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea with MolForge

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Related Compounds

1-(2-methoxyphenyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 47034671
1-[2-(2-methoxyethoxy)phenyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 86841804
1-[[4-(ethoxymethyl)phenyl]methyl]-3-(2-propan-2-yloxy-3-pyridinyl)urea
CID 112836013
1-(4-hydroxy-3-methylbutan-2-yl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 111454340
1-(2-propan-2-yloxy-3-pyridinyl)-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 112837785
1-(3-methylbutyl)-3-(2-propan-2-yloxy-3-pyridinyl)urea
CID 112831617
1-[[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinolin-5-ylurea
CID 71237021
N-[2-methoxy-4-[[3-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoylamino]phenyl]acetamide
CID 55744578
2-hydroxy-2-methyl-3-[(2-propan-2-yloxy-3-pyridinyl)carbamoylamino]propanoic acid
CID 122076524
tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 58686888
N-[1-oxo-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propan-2-yl]benzamide
CID 55712296
3-amino-2-methyl-3-phenyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119712578

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-yloxy-3-pyridinyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
The IUPAC name of 1-(2-propan-2-yloxy-3-pyridinyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea (CID 112835406) is 1-(2-propan-2-yloxy-3-pyridinyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-(2-propan-2-yloxy-3-pyridinyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-(2-propan-2-yloxy-3-pyridinyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea is CC(C)Oc1ncccc1NC(=O)NCc1cccc(OCC(F)(F)F)c1.
What is the InChIKey of 1-(2-propan-2-yloxy-3-pyridinyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
The InChIKey is VBJGKJVWDDETQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-12(2)27-16-15(7-4-8-22-16)24-17(25)23-10-13-5-3-6-14(9-13)26-11-18(19,20)21/h3-9,12H,10-11H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-(2-propan-2-yloxy-3-pyridinyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
1-(2-propan-2-yloxy-3-pyridinyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea has a molecular weight of 383.37 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-yloxy-3-pyridinyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea is sourced from PubChem (CID 112835406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).