1-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea

C17H21F3N2O2 — CID 99830802

IUPAC1-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
SMILESO=C(NCCc1ccc(C(F)(F)F)cc1)N[C@@H]1C[C@H]2OCCC[C@H]12
InChIInChI=1S/C17H21F3N2O2/c18-17(19,20)12-5-3-11(4-6-12)7-8-21-16(23)22-14-10-15-13(14)2-1-9-24-15/h3-6,13-15H,1-2,7-10H2,(H2,21,22,23)/t13-,14-,15-/m1/s1
InChIKeyDSKPQMOIZALXAP-RBSFLKMASA-N
MW342.36 g/mol
LogP3.11
Rot. Bonds4

About 1-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea

1-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 99830802) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 1-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
PubChem CID99830802
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Name1-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
SMILESO=C(NCCc1ccc(C(F)(F)F)cc1)N[C@@H]1C[C@H]2OCCC[C@H]12
InChIInChI=1S/C17H21F3N2O2/c18-17(19,20)12-5-3-11(4-6-12)7-8-21-16(23)22-14-10-15-13(14)2-1-9-24-15/h3-6,13-15H,1-2,7-10H2,(H2,21,22,23)/t13-,14-,15-/m1/s1
InChIKeyDSKPQMOIZALXAP-RBSFLKMASA-N
XLogP3.11
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea with MolForge

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Related Compounds

1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-oxabicyclo[4.2.0]octan-7-yl)urea
CID 91650770
1-[(3-hydroxycyclohexyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 111486817
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 111630159
1-[2-(4-methoxy-1H-indol-3-yl)ethyl]-3-[(1S,6S,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea
CID 99857361
1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-yl)urea
CID 108887929
1-(2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 110933203
1-(2-phenylethyl)-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea
CID 124739142
1-(2-phenylethyl)-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea
CID 124739144
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 46682583
(1R,5R)-9-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 98405028
1-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 38212879
N-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]cyclopentanecarboxamide
CID 46430265

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of 1-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea (CID 99830802) is 1-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for 1-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea is O=C(NCCc1ccc(C(F)(F)F)cc1)N[C@@H]1C[C@H]2OCCC[C@H]12.
What is the InChIKey of 1-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is DSKPQMOIZALXAP-RBSFLKMASA-N. The full InChI is InChI=1S/C17H21F3N2O2/c18-17(19,20)12-5-3-11(4-6-12)7-8-21-16(23)22-14-10-15-13(14)2-1-9-24-15/h3-6,13-15H,1-2,7-10H2,(H2,21,22,23)/t13-,14-,15-/m1/s1.
What are the key properties of 1-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea?
1-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 342.36 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 99830802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).