(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)-3-methylbutyl]amino]-N-hydroxyhexanamide

C26H36F2N2O2 — CID 70683216

IUPAC(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)-3-methylbutyl]amino]-N-hydroxyhexanamide
SMILESCc1cc(C[C@H](CCCCN[C@H](CC(C)C)c2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIInChI=1S/C26H36F2N2O2/c1-17(2)13-24(21-8-10-23(27)11-9-21)29-12-6-5-7-22(26(31)30-32)16-20-14-18(3)25(28)19(4)15-20/h8-11,14-15,17,22,24,29,32H,5-7,12-13,16H2,1-4H3,(H,30,31)/t22-,24+/m0/s1
InChIKeyIEAXISQFLAARMR-LADGPHEKSA-N
MW446.58 g/mol
LogP5.79
Rot. Bonds12

About (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)-3-methylbutyl]amino]-N-hydroxyhexanamide

(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)-3-methylbutyl]amino]-N-hydroxyhexanamide (PubChem CID 70683216) has the molecular formula C26H36F2N2O2 and a molecular weight of 446.58 g/mol. Its IUPAC name is (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)-3-methylbutyl]amino]-N-hydroxyhexanamide.

Molecular Properties

Compound Name(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)-3-methylbutyl]amino]-N-hydroxyhexanamide
PubChem CID70683216
Molecular FormulaC26H36F2N2O2
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)-3-methylbutyl]amino]-N-hydroxyhexanamide
SMILESCc1cc(C[C@H](CCCCN[C@H](CC(C)C)c2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIInChI=1S/C26H36F2N2O2/c1-17(2)13-24(21-8-10-23(27)11-9-21)29-12-6-5-7-22(26(31)30-32)16-20-14-18(3)25(28)19(4)15-20/h8-11,14-15,17,22,24,29,32H,5-7,12-13,16H2,1-4H3,(H,30,31)/t22-,24+/m0/s1
InChIKeyIEAXISQFLAARMR-LADGPHEKSA-N
XLogP5.79
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.79
H-Bond Donors ≤ 53
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-[[(1R)-1-(4-fluorophenyl)-3-methylbutyl]amino]-N-hydroxyhexanamide?
The IUPAC name of (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)-3-methylbutyl]amino]-N-hydroxyhexanamide (CID 70683216) is (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)-3-methylbutyl]amino]-N-hydroxyhexanamide.
What is the SMILES notation for (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)-3-methylbutyl]amino]-N-hydroxyhexanamide?
The canonical SMILES for (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)-3-methylbutyl]amino]-N-hydroxyhexanamide is Cc1cc(C[C@H](CCCCN[C@H](CC(C)C)c2ccc(F)cc2)C(=O)NO)cc(C)c1F.
What is the InChIKey of (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)-3-methylbutyl]amino]-N-hydroxyhexanamide?
The InChIKey is IEAXISQFLAARMR-LADGPHEKSA-N. The full InChI is InChI=1S/C26H36F2N2O2/c1-17(2)13-24(21-8-10-23(27)11-9-21)29-12-6-5-7-22(26(31)30-32)16-20-14-18(3)25(28)19(4)15-20/h8-11,14-15,17,22,24,29,32H,5-7,12-13,16H2,1-4H3,(H,30,31)/t22-,24+/m0/s1.
What are the key properties of (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)-3-methylbutyl]amino]-N-hydroxyhexanamide?
(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)-3-methylbutyl]amino]-N-hydroxyhexanamide has a molecular weight of 446.58 g/mol, XLogP of 5.79, 12 rotatable bonds, 3 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-[[(1R)-1-(4-fluorophenyl)-3-methylbutyl]amino]-N-hydroxyhexanamide is sourced from PubChem (CID 70683216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).