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

C24H20Cl2F6N2O3 — CID 88920721

IUPAC1-[2-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC(O)C1c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(C(F)(F)F)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C24H20Cl2F6N2O3/c1-11(2)21(36)34-10-18(35)20(34)13-5-3-12(4-6-13)17-9-22(37-33-17,24(30,31)32)14-7-15(23(27,28)29)19(26)16(25)8-14/h3-8,11,18,20,35H,9-10H2,1-2H3
InChIKeyNPQRLYDUKQOOLQ-UHFFFAOYSA-N
MW569.33 g/mol
LogP6.49
Rot. Bonds4

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

1-[2-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one (PubChem CID 88920721) has the molecular formula C24H20Cl2F6N2O3 and a molecular weight of 569.33 g/mol. Its IUPAC name is 1-[2-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[2-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one
PubChem CID88920721
Molecular FormulaC24H20Cl2F6N2O3
Molecular Weight569.33 g/mol
Exact Mass568.08
IUPAC Name1-[2-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC(O)C1c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(C(F)(F)F)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C24H20Cl2F6N2O3/c1-11(2)21(36)34-10-18(35)20(34)13-5-3-12(4-6-13)17-9-22(37-33-17,24(30,31)32)14-7-15(23(27,28)29)19(26)16(25)8-14/h3-8,11,18,20,35H,9-10H2,1-2H3
InChIKeyNPQRLYDUKQOOLQ-UHFFFAOYSA-N
XLogP6.49
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.33
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[2-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one (CID 88920721) is 1-[2-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[2-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[2-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CC(O)C1c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(C(F)(F)F)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 1-[2-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one?
The InChIKey is NPQRLYDUKQOOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2F6N2O3/c1-11(2)21(36)34-10-18(35)20(34)13-5-3-12(4-6-13)17-9-22(37-33-17,24(30,31)32)14-7-15(23(27,28)29)19(26)16(25)8-14/h3-8,11,18,20,35H,9-10H2,1-2H3.
What are the key properties of 1-[2-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one?
1-[2-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one has a molecular weight of 569.33 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 88920721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).