(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]-N-hydroxyhexanamide

C23H29F2NO3 — CID 54584001

IUPAC(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]-N-hydroxyhexanamide
SMILESCc1cc(COCCCC[C@@H](Cc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F
InChIInChI=1S/C23H29F2NO3/c1-15-10-18(7-8-21(15)24)14-29-9-5-4-6-20(23(27)26-28)13-19-11-16(2)22(25)17(3)12-19/h7-8,10-12,20,28H,4-6,9,13-14H2,1-3H3,(H,26,27)/t20-/m0/s1
InChIKeyLNKSNBFWJIBVSE-FQEVSTJZSA-N
MW405.49 g/mol
LogP4.94
Rot. Bonds10

About (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]-N-hydroxyhexanamide

(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]-N-hydroxyhexanamide (PubChem CID 54584001) has the molecular formula C23H29F2NO3 and a molecular weight of 405.49 g/mol. Its IUPAC name is (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]-N-hydroxyhexanamide.

Molecular Properties

Compound Name(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]-N-hydroxyhexanamide
PubChem CID54584001
Molecular FormulaC23H29F2NO3
Molecular Weight405.49 g/mol
Exact Mass405.21
IUPAC Name(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]-N-hydroxyhexanamide
SMILESCc1cc(COCCCC[C@@H](Cc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F
InChIInChI=1S/C23H29F2NO3/c1-15-10-18(7-8-21(15)24)14-29-9-5-4-6-20(23(27)26-28)13-19-11-16(2)22(25)17(3)12-19/h7-8,10-12,20,28H,4-6,9,13-14H2,1-3H3,(H,26,27)/t20-/m0/s1
InChIKeyLNKSNBFWJIBVSE-FQEVSTJZSA-N
XLogP4.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]-N-hydroxyhexanamide?
The IUPAC name of (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]-N-hydroxyhexanamide (CID 54584001) is (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]-N-hydroxyhexanamide.
What is the SMILES notation for (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]-N-hydroxyhexanamide?
The canonical SMILES for (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]-N-hydroxyhexanamide is Cc1cc(COCCCC[C@@H](Cc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F.
What is the InChIKey of (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]-N-hydroxyhexanamide?
The InChIKey is LNKSNBFWJIBVSE-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29F2NO3/c1-15-10-18(7-8-21(15)24)14-29-9-5-4-6-20(23(27)26-28)13-19-11-16(2)22(25)17(3)12-19/h7-8,10-12,20,28H,4-6,9,13-14H2,1-3H3,(H,26,27)/t20-/m0/s1.
What are the key properties of (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]-N-hydroxyhexanamide?
(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]-N-hydroxyhexanamide has a molecular weight of 405.49 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]-N-hydroxyhexanamide is sourced from PubChem (CID 54584001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).