1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone

C23H19ClF6N2O3 — CID 56650971

IUPAC1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC(c2ccc(C3=NOC(c4cc(Cl)cc(C(F)(F)F)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C23H19ClF6N2O3/c1-34-12-20(33)32-10-15(11-32)13-2-4-14(5-3-13)19-9-21(35-31-19,23(28,29)30)16-6-17(22(25,26)27)8-18(24)7-16/h2-8,15H,9-12H2,1H3
InChIKeyBEDIQIGJNMTKFY-UHFFFAOYSA-N
MW520.86 g/mol
LogP5.51
Rot. Bonds5

About 1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone

1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone (PubChem CID 56650971) has the molecular formula C23H19ClF6N2O3 and a molecular weight of 520.86 g/mol. Its IUPAC name is 1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone
PubChem CID56650971
Molecular FormulaC23H19ClF6N2O3
Molecular Weight520.86 g/mol
Exact Mass520.10
IUPAC Name1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC(c2ccc(C3=NOC(c4cc(Cl)cc(C(F)(F)F)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C23H19ClF6N2O3/c1-34-12-20(33)32-10-15(11-32)13-2-4-14(5-3-13)19-9-21(35-31-19,23(28,29)30)16-6-17(22(25,26)27)8-18(24)7-16/h2-8,15H,9-12H2,1H3
InChIKeyBEDIQIGJNMTKFY-UHFFFAOYSA-N
XLogP5.51
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.86
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone (CID 56650971) is 1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone is COCC(=O)N1CC(c2ccc(C3=NOC(c4cc(Cl)cc(C(F)(F)F)c4)(C(F)(F)F)C3)cc2)C1.
What is the InChIKey of 1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone?
The InChIKey is BEDIQIGJNMTKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF6N2O3/c1-34-12-20(33)32-10-15(11-32)13-2-4-14(5-3-13)19-9-21(35-31-19,23(28,29)30)16-6-17(22(25,26)27)8-18(24)7-16/h2-8,15H,9-12H2,1H3.
What are the key properties of 1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone?
1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone has a molecular weight of 520.86 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 56650971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).