4,4,4-trifluoro-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]butanamide

C25H21F9N2O2 — CID 123827487

IUPAC4,4,4-trifluoro-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]butanamide
SMILESCc1cc(C[C@@](NC(=O)CCC(F)(F)F)(c2ccc(F)cc2)c2cc(F)cc(CC(F)(F)C(F)F)c2)on1
InChIInChI=1S/C25H21F9N2O2/c1-14-8-20(38-36-14)13-23(16-2-4-18(26)5-3-16,35-21(37)6-7-25(32,33)34)17-9-15(10-19(27)11-17)12-24(30,31)22(28)29/h2-5,8-11,22H,6-7,12-13H2,1H3,(H,35,37)/t23-/m1/s1
InChIKeyMHZVOFQCYJTFIR-HSZRJFAPSA-N
MW552.44 g/mol
LogP6.65
Rot. Bonds10

About 4,4,4-trifluoro-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]butanamide

4,4,4-trifluoro-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]butanamide (PubChem CID 123827487) has the molecular formula C25H21F9N2O2 and a molecular weight of 552.44 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]butanamide
PubChem CID123827487
Molecular FormulaC25H21F9N2O2
Molecular Weight552.44 g/mol
Exact Mass552.15
IUPAC Name4,4,4-trifluoro-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]butanamide
SMILESCc1cc(C[C@@](NC(=O)CCC(F)(F)F)(c2ccc(F)cc2)c2cc(F)cc(CC(F)(F)C(F)F)c2)on1
InChIInChI=1S/C25H21F9N2O2/c1-14-8-20(38-36-14)13-23(16-2-4-18(26)5-3-16,35-21(37)6-7-25(32,33)34)17-9-15(10-19(27)11-17)12-24(30,31)22(28)29/h2-5,8-11,22H,6-7,12-13H2,1H3,(H,35,37)/t23-/m1/s1
InChIKeyMHZVOFQCYJTFIR-HSZRJFAPSA-N
XLogP6.65
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.44
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]butanamide (CID 123827487) is 4,4,4-trifluoro-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]butanamide is Cc1cc(C[C@@](NC(=O)CCC(F)(F)F)(c2ccc(F)cc2)c2cc(F)cc(CC(F)(F)C(F)F)c2)on1.
What is the InChIKey of 4,4,4-trifluoro-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]butanamide?
The InChIKey is MHZVOFQCYJTFIR-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H21F9N2O2/c1-14-8-20(38-36-14)13-23(16-2-4-18(26)5-3-16,35-21(37)6-7-25(32,33)34)17-9-15(10-19(27)11-17)12-24(30,31)22(28)29/h2-5,8-11,22H,6-7,12-13H2,1H3,(H,35,37)/t23-/m1/s1.
What are the key properties of 4,4,4-trifluoro-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]butanamide?
4,4,4-trifluoro-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]butanamide has a molecular weight of 552.44 g/mol, XLogP of 6.65, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]butanamide is sourced from PubChem (CID 123827487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).