1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea

C20H26F3N3O3 — CID 100907583

IUPAC1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
SMILESCC1(C)[C@H](NC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)[C@@H]2CCO[C@H]21
InChIInChI=1S/C20H26F3N3O3/c1-19(2)16(13-5-8-29-17(13)19)25-18(27)24-14-11-12(20(21,22)23)3-4-15(14)26-6-9-28-10-7-26/h3-4,11,13,16-17H,5-10H2,1-2H3,(H2,24,25,27)/t13-,16+,17+/m0/s1
InChIKeyITZGSEQZYVSEFW-IAOVAPTHSA-N
MW413.44 g/mol
LogP3.48
Rot. Bonds3

About 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea

1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 100907583) has the molecular formula C20H26F3N3O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
PubChem CID100907583
Molecular FormulaC20H26F3N3O3
Molecular Weight413.44 g/mol
Exact Mass413.19
IUPAC Name1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
SMILESCC1(C)[C@H](NC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)[C@@H]2CCO[C@H]21
InChIInChI=1S/C20H26F3N3O3/c1-19(2)16(13-5-8-29-17(13)19)25-18(27)24-14-11-12(20(21,22)23)3-4-15(14)26-6-9-28-10-7-26/h3-4,11,13,16-17H,5-10H2,1-2H3,(H2,24,25,27)/t13-,16+,17+/m0/s1
InChIKeyITZGSEQZYVSEFW-IAOVAPTHSA-N
XLogP3.48
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea (CID 100907583) is 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea is CC1(C)[C@H](NC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)[C@@H]2CCO[C@H]21.
What is the InChIKey of 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is ITZGSEQZYVSEFW-IAOVAPTHSA-N. The full InChI is InChI=1S/C20H26F3N3O3/c1-19(2)16(13-5-8-29-17(13)19)25-18(27)24-14-11-12(20(21,22)23)3-4-15(14)26-6-9-28-10-7-26/h3-4,11,13,16-17H,5-10H2,1-2H3,(H2,24,25,27)/t13-,16+,17+/m0/s1.
What are the key properties of 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea?
1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 413.44 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 100907583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).