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

C29H34F2N2O2 — CID 70691628

IUPAC(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)-2-phenylethyl]amino]-N-hydroxyhexanamide
SMILESCc1cc(C[C@H](CCCCN[C@H](Cc2ccccc2)c2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIInChI=1S/C29H34F2N2O2/c1-20-16-23(17-21(2)28(20)31)18-25(29(34)33-35)10-6-7-15-32-27(19-22-8-4-3-5-9-22)24-11-13-26(30)14-12-24/h3-5,8-9,11-14,16-17,25,27,32,35H,6-7,10,15,18-19H2,1-2H3,(H,33,34)/t25-,27+/m0/s1
InChIKeyDITLPAFLLQAISY-AHKZPQOWSA-N
MW480.60 g/mol
LogP5.99
Rot. Bonds12

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

(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)-2-phenylethyl]amino]-N-hydroxyhexanamide (PubChem CID 70691628) has the molecular formula C29H34F2N2O2 and a molecular weight of 480.60 g/mol. Its IUPAC name is (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)-2-phenylethyl]amino]-N-hydroxyhexanamide.

Molecular Properties

Compound Name(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)-2-phenylethyl]amino]-N-hydroxyhexanamide
PubChem CID70691628
Molecular FormulaC29H34F2N2O2
Molecular Weight480.60 g/mol
Exact Mass480.26
IUPAC Name(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)-2-phenylethyl]amino]-N-hydroxyhexanamide
SMILESCc1cc(C[C@H](CCCCN[C@H](Cc2ccccc2)c2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIInChI=1S/C29H34F2N2O2/c1-20-16-23(17-21(2)28(20)31)18-25(29(34)33-35)10-6-7-15-32-27(19-22-8-4-3-5-9-22)24-11-13-26(30)14-12-24/h3-5,8-9,11-14,16-17,25,27,32,35H,6-7,10,15,18-19H2,1-2H3,(H,33,34)/t25-,27+/m0/s1
InChIKeyDITLPAFLLQAISY-AHKZPQOWSA-N
XLogP5.99
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 55.99
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)-2-phenylethyl]amino]-N-hydroxyhexanamide?
The IUPAC name of (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)-2-phenylethyl]amino]-N-hydroxyhexanamide (CID 70691628) is (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)-2-phenylethyl]amino]-N-hydroxyhexanamide.
What is the SMILES notation for (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)-2-phenylethyl]amino]-N-hydroxyhexanamide?
The canonical SMILES for (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)-2-phenylethyl]amino]-N-hydroxyhexanamide is Cc1cc(C[C@H](CCCCN[C@H](Cc2ccccc2)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)-2-phenylethyl]amino]-N-hydroxyhexanamide?
The InChIKey is DITLPAFLLQAISY-AHKZPQOWSA-N. The full InChI is InChI=1S/C29H34F2N2O2/c1-20-16-23(17-21(2)28(20)31)18-25(29(34)33-35)10-6-7-15-32-27(19-22-8-4-3-5-9-22)24-11-13-26(30)14-12-24/h3-5,8-9,11-14,16-17,25,27,32,35H,6-7,10,15,18-19H2,1-2H3,(H,33,34)/t25-,27+/m0/s1.
What are the key properties of (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)-2-phenylethyl]amino]-N-hydroxyhexanamide?
(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)-2-phenylethyl]amino]-N-hydroxyhexanamide has a molecular weight of 480.60 g/mol, XLogP of 5.99, 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)-2-phenylethyl]amino]-N-hydroxyhexanamide is sourced from PubChem (CID 70691628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).