2-benzyl-N-(3,5-dimethylphenyl)-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methylpentanamide

C27H30FNO3 — CID 10216725

IUPAC2-benzyl-N-(3,5-dimethylphenyl)-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methylpentanamide
SMILESCc1cc(C)cc(NC(=O)C(O)(Cc2ccccc2)CC(C)(C)c2cc(F)ccc2O)c1
InChIInChI=1S/C27H30FNO3/c1-18-12-19(2)14-22(13-18)29-25(31)27(32,16-20-8-6-5-7-9-20)17-26(3,4)23-15-21(28)10-11-24(23)30/h5-15,30,32H,16-17H2,1-4H3,(H,29,31)
InChIKeyXMKXZTDCZZCXPP-UHFFFAOYSA-N
MW435.54 g/mol
LogP5.43
Rot. Bonds7

About 2-benzyl-N-(3,5-dimethylphenyl)-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methylpentanamide

2-benzyl-N-(3,5-dimethylphenyl)-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methylpentanamide (PubChem CID 10216725) has the molecular formula C27H30FNO3 and a molecular weight of 435.54 g/mol. Its IUPAC name is 2-benzyl-N-(3,5-dimethylphenyl)-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methylpentanamide.

Molecular Properties

Compound Name2-benzyl-N-(3,5-dimethylphenyl)-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methylpentanamide
PubChem CID10216725
Molecular FormulaC27H30FNO3
Molecular Weight435.54 g/mol
Exact Mass435.22
IUPAC Name2-benzyl-N-(3,5-dimethylphenyl)-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methylpentanamide
SMILESCc1cc(C)cc(NC(=O)C(O)(Cc2ccccc2)CC(C)(C)c2cc(F)ccc2O)c1
InChIInChI=1S/C27H30FNO3/c1-18-12-19(2)14-22(13-18)29-25(31)27(32,16-20-8-6-5-7-9-20)17-26(3,4)23-15-21(28)10-11-24(23)30/h5-15,30,32H,16-17H2,1-4H3,(H,29,31)
InChIKeyXMKXZTDCZZCXPP-UHFFFAOYSA-N
XLogP5.43
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.54
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(3,5-dimethylphenyl)-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methylpentanamide?
The IUPAC name of 2-benzyl-N-(3,5-dimethylphenyl)-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methylpentanamide (CID 10216725) is 2-benzyl-N-(3,5-dimethylphenyl)-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methylpentanamide.
What is the SMILES notation for 2-benzyl-N-(3,5-dimethylphenyl)-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methylpentanamide?
The canonical SMILES for 2-benzyl-N-(3,5-dimethylphenyl)-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methylpentanamide is Cc1cc(C)cc(NC(=O)C(O)(Cc2ccccc2)CC(C)(C)c2cc(F)ccc2O)c1.
What is the InChIKey of 2-benzyl-N-(3,5-dimethylphenyl)-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methylpentanamide?
The InChIKey is XMKXZTDCZZCXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO3/c1-18-12-19(2)14-22(13-18)29-25(31)27(32,16-20-8-6-5-7-9-20)17-26(3,4)23-15-21(28)10-11-24(23)30/h5-15,30,32H,16-17H2,1-4H3,(H,29,31).
What are the key properties of 2-benzyl-N-(3,5-dimethylphenyl)-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methylpentanamide?
2-benzyl-N-(3,5-dimethylphenyl)-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methylpentanamide has a molecular weight of 435.54 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(3,5-dimethylphenyl)-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methylpentanamide is sourced from PubChem (CID 10216725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).