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

C23H30F2N2O2 — CID 70687441

IUPAC(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-N-hydroxyhexanamide
SMILESCc1cc(C[C@H](CCCCN[C@H](C)c2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIInChI=1S/C23H30F2N2O2/c1-15-12-18(13-16(2)22(15)25)14-20(23(28)27-29)6-4-5-11-26-17(3)19-7-9-21(24)10-8-19/h7-10,12-13,17,20,26,29H,4-6,11,14H2,1-3H3,(H,27,28)/t17-,20+/m1/s1
InChIKeyZMHAKBVPPHBHEE-XLIONFOSSA-N
MW404.50 g/mol
LogP4.77
Rot. Bonds10

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

(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-N-hydroxyhexanamide (PubChem CID 70687441) has the molecular formula C23H30F2N2O2 and a molecular weight of 404.50 g/mol. Its IUPAC name is (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-N-hydroxyhexanamide.

Molecular Properties

Compound Name(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-N-hydroxyhexanamide
PubChem CID70687441
Molecular FormulaC23H30F2N2O2
Molecular Weight404.50 g/mol
Exact Mass404.23
IUPAC Name(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-N-hydroxyhexanamide
SMILESCc1cc(C[C@H](CCCCN[C@H](C)c2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIInChI=1S/C23H30F2N2O2/c1-15-12-18(13-16(2)22(15)25)14-20(23(28)27-29)6-4-5-11-26-17(3)19-7-9-21(24)10-8-19/h7-10,12-13,17,20,26,29H,4-6,11,14H2,1-3H3,(H,27,28)/t17-,20+/m1/s1
InChIKeyZMHAKBVPPHBHEE-XLIONFOSSA-N
XLogP4.77
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.77
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)ethyl]amino]-N-hydroxyhexanamide?
The IUPAC name of (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-N-hydroxyhexanamide (CID 70687441) is (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-N-hydroxyhexanamide.
What is the SMILES notation for (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-N-hydroxyhexanamide?
The canonical SMILES for (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-N-hydroxyhexanamide is Cc1cc(C[C@H](CCCCN[C@H](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)ethyl]amino]-N-hydroxyhexanamide?
The InChIKey is ZMHAKBVPPHBHEE-XLIONFOSSA-N. The full InChI is InChI=1S/C23H30F2N2O2/c1-15-12-18(13-16(2)22(15)25)14-20(23(28)27-29)6-4-5-11-26-17(3)19-7-9-21(24)10-8-19/h7-10,12-13,17,20,26,29H,4-6,11,14H2,1-3H3,(H,27,28)/t17-,20+/m1/s1.
What are the key properties of (2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-N-hydroxyhexanamide?
(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-N-hydroxyhexanamide has a molecular weight of 404.50 g/mol, XLogP of 4.77, 10 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)ethyl]amino]-N-hydroxyhexanamide is sourced from PubChem (CID 70687441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).