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

C16H25F3N2O2 — CID 97090249

IUPAC1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea
SMILESCC1(C)[C@H](NC(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C16H25F3N2O2/c1-15(2)12(11-6-7-23-13(11)15)21-14(22)20-10-5-3-4-9(8-10)16(17,18)19/h9-13H,3-8H2,1-2H3,(H2,20,21,22)/t9-,10+,11-,12+,13-/m0/s1
InChIKeyVDPOKHUNEPXIRB-OFTGVCEQSA-N
MW334.38 g/mol
LogP3.22
Rot. Bonds2

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

1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea (PubChem CID 97090249) has the molecular formula C16H25F3N2O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea
PubChem CID97090249
Molecular FormulaC16H25F3N2O2
Molecular Weight334.38 g/mol
Exact Mass334.19
IUPAC Name1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea
SMILESCC1(C)[C@H](NC(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C16H25F3N2O2/c1-15(2)12(11-6-7-23-13(11)15)21-14(22)20-10-5-3-4-9(8-10)16(17,18)19/h9-13H,3-8H2,1-2H3,(H2,20,21,22)/t9-,10+,11-,12+,13-/m0/s1
InChIKeyVDPOKHUNEPXIRB-OFTGVCEQSA-N
XLogP3.22
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea (CID 97090249) is 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea is CC1(C)[C@H](NC(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)[C@@H]2CCO[C@@H]21.
What is the InChIKey of 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is VDPOKHUNEPXIRB-OFTGVCEQSA-N. The full InChI is InChI=1S/C16H25F3N2O2/c1-15(2)12(11-6-7-23-13(11)15)21-14(22)20-10-5-3-4-9(8-10)16(17,18)19/h9-13H,3-8H2,1-2H3,(H2,20,21,22)/t9-,10+,11-,12+,13-/m0/s1.
What are the key properties of 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea?
1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 334.38 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 97090249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).