cyclobutyl-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]methanone

C25H20Cl2F6N2O3 — CID 57489452

IUPACcyclobutyl-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]methanone
SMILESO=C(C1CCC1)N1CC(O)(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(C(F)(F)F)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C25H20Cl2F6N2O3/c26-18-9-16(8-17(20(18)27)24(28,29)30)23(25(31,32)33)10-19(34-38-23)13-4-6-15(7-5-13)22(37)11-35(12-22)21(36)14-2-1-3-14/h4-9,14,37H,1-3,10-12H2
InChIKeyATORLCMOKOYCAZ-UHFFFAOYSA-N
MW581.34 g/mol
LogP6.42
Rot. Bonds4

About cyclobutyl-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]methanone

cyclobutyl-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]methanone (PubChem CID 57489452) has the molecular formula C25H20Cl2F6N2O3 and a molecular weight of 581.34 g/mol. Its IUPAC name is cyclobutyl-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]methanone
PubChem CID57489452
Molecular FormulaC25H20Cl2F6N2O3
Molecular Weight581.34 g/mol
Exact Mass580.08
IUPAC Namecyclobutyl-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]methanone
SMILESO=C(C1CCC1)N1CC(O)(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(C(F)(F)F)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C25H20Cl2F6N2O3/c26-18-9-16(8-17(20(18)27)24(28,29)30)23(25(31,32)33)10-19(34-38-23)13-4-6-15(7-5-13)22(37)11-35(12-22)21(36)14-2-1-3-14/h4-9,14,37H,1-3,10-12H2
InChIKeyATORLCMOKOYCAZ-UHFFFAOYSA-N
XLogP6.42
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.34
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]methanone?
The IUPAC name of cyclobutyl-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]methanone (CID 57489452) is cyclobutyl-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]methanone?
The canonical SMILES for cyclobutyl-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]methanone is O=C(C1CCC1)N1CC(O)(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(C(F)(F)F)c4)(C(F)(F)F)C3)cc2)C1.
What is the InChIKey of cyclobutyl-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]methanone?
The InChIKey is ATORLCMOKOYCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F6N2O3/c26-18-9-16(8-17(20(18)27)24(28,29)30)23(25(31,32)33)10-19(34-38-23)13-4-6-15(7-5-13)22(37)11-35(12-22)21(36)14-2-1-3-14/h4-9,14,37H,1-3,10-12H2.
What are the key properties of cyclobutyl-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]methanone?
cyclobutyl-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]methanone has a molecular weight of 581.34 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]methanone is sourced from PubChem (CID 57489452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).