1-[3-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C19H18F3N3O2 — CID 118700339

IUPAC1-[3-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc([C@@H]2O[C@H]3CN[C@@H]2C3)c1
InChIInChI=1S/C19H18F3N3O2/c20-19(21,22)12-4-6-13(7-5-12)24-18(26)25-14-3-1-2-11(8-14)17-16-9-15(27-17)10-23-16/h1-8,15-17,23H,9-10H2,(H2,24,25,26)/t15-,16-,17+/m1/s1
InChIKeyZNELJINCYKHWAC-ZACQAIPSSA-N
MW377.37 g/mol
LogP4.15
Rot. Bonds3

About 1-[3-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 118700339) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 g/mol. Its IUPAC name is 1-[3-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID118700339
Molecular FormulaC19H18F3N3O2
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name1-[3-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc([C@@H]2O[C@H]3CN[C@@H]2C3)c1
InChIInChI=1S/C19H18F3N3O2/c20-19(21,22)12-4-6-13(7-5-12)24-18(26)25-14-3-1-2-11(8-14)17-16-9-15(27-17)10-23-16/h1-8,15-17,23H,9-10H2,(H2,24,25,26)/t15-,16-,17+/m1/s1
InChIKeyZNELJINCYKHWAC-ZACQAIPSSA-N
XLogP4.15
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 118700339) is 1-[3-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc([C@@H]2O[C@H]3CN[C@@H]2C3)c1.
What is the InChIKey of 1-[3-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is ZNELJINCYKHWAC-ZACQAIPSSA-N. The full InChI is InChI=1S/C19H18F3N3O2/c20-19(21,22)12-4-6-13(7-5-12)24-18(26)25-14-3-1-2-11(8-14)17-16-9-15(27-17)10-23-16/h1-8,15-17,23H,9-10H2,(H2,24,25,26)/t15-,16-,17+/m1/s1.
What are the key properties of 1-[3-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 377.37 g/mol, XLogP of 4.15, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118700339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).