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

C24H21ClF6N2O2 — CID 56650294

IUPAC1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CC(c2ccc(C3=NOC(c4cc(Cl)cc(C(F)(F)F)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C24H21ClF6N2O2/c1-2-3-21(34)33-12-16(13-33)14-4-6-15(7-5-14)20-11-22(35-32-20,24(29,30)31)17-8-18(23(26,27)28)10-19(25)9-17/h4-10,16H,2-3,11-13H2,1H3
InChIKeyAPIOJBNLRXYXCU-UHFFFAOYSA-N
MW518.89 g/mol
LogP6.67
Rot. Bonds5

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

1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]butan-1-one (PubChem CID 56650294) has the molecular formula C24H21ClF6N2O2 and a molecular weight of 518.89 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]butan-1-one.

Molecular Properties

Compound Name1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]butan-1-one
PubChem CID56650294
Molecular FormulaC24H21ClF6N2O2
Molecular Weight518.89 g/mol
Exact Mass518.12
IUPAC Name1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CC(c2ccc(C3=NOC(c4cc(Cl)cc(C(F)(F)F)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C24H21ClF6N2O2/c1-2-3-21(34)33-12-16(13-33)14-4-6-15(7-5-14)20-11-22(35-32-20,24(29,30)31)17-8-18(23(26,27)28)10-19(25)9-17/h4-10,16H,2-3,11-13H2,1H3
InChIKeyAPIOJBNLRXYXCU-UHFFFAOYSA-N
XLogP6.67
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.89
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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]butan-1-one?
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]butan-1-one (CID 56650294) is 1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]butan-1-one.
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]butan-1-one?
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]butan-1-one is CCCC(=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]butan-1-one?
The InChIKey is APIOJBNLRXYXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF6N2O2/c1-2-3-21(34)33-12-16(13-33)14-4-6-15(7-5-14)20-11-22(35-32-20,24(29,30)31)17-8-18(23(26,27)28)10-19(25)9-17/h4-10,16H,2-3,11-13H2,1H3.
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]butan-1-one?
1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]butan-1-one has a molecular weight of 518.89 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 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]butan-1-one is sourced from PubChem (CID 56650294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).