(2S)-2-[(3,5-dichloro-4-fluorophenyl)methyl]-6-[(5-fluoro-2-pyridinyl)methyl-methylamino]-N-hydroxyhexanamide

C20H23Cl2F2N3O2 — CID 139495425

IUPAC(2S)-2-[(3,5-dichloro-4-fluorophenyl)methyl]-6-[(5-fluoro-2-pyridinyl)methyl-methylamino]-N-hydroxyhexanamide
SMILESCN(CCCC[C@@H](Cc1cc(Cl)c(F)c(Cl)c1)C(=O)NO)Cc1ccc(F)cn1
InChIInChI=1S/C20H23Cl2F2N3O2/c1-27(12-16-6-5-15(23)11-25-16)7-3-2-4-14(20(28)26-29)8-13-9-17(21)19(24)18(22)10-13/h5-6,9-11,14,29H,2-4,7-8,12H2,1H3,(H,26,28)/t14-/m0/s1
InChIKeyWUKZLZHSTZWDMA-AWEZNQCLSA-N
MW446.33 g/mol
LogP4.63
Rot. Bonds10

About (2S)-2-[(3,5-dichloro-4-fluorophenyl)methyl]-6-[(5-fluoro-2-pyridinyl)methyl-methylamino]-N-hydroxyhexanamide

(2S)-2-[(3,5-dichloro-4-fluorophenyl)methyl]-6-[(5-fluoro-2-pyridinyl)methyl-methylamino]-N-hydroxyhexanamide (PubChem CID 139495425) has the molecular formula C20H23Cl2F2N3O2 and a molecular weight of 446.33 g/mol. Its IUPAC name is (2S)-2-[(3,5-dichloro-4-fluorophenyl)methyl]-6-[(5-fluoro-2-pyridinyl)methyl-methylamino]-N-hydroxyhexanamide.

Molecular Properties

Compound Name(2S)-2-[(3,5-dichloro-4-fluorophenyl)methyl]-6-[(5-fluoro-2-pyridinyl)methyl-methylamino]-N-hydroxyhexanamide
PubChem CID139495425
Molecular FormulaC20H23Cl2F2N3O2
Molecular Weight446.33 g/mol
Exact Mass445.11
IUPAC Name(2S)-2-[(3,5-dichloro-4-fluorophenyl)methyl]-6-[(5-fluoro-2-pyridinyl)methyl-methylamino]-N-hydroxyhexanamide
SMILESCN(CCCC[C@@H](Cc1cc(Cl)c(F)c(Cl)c1)C(=O)NO)Cc1ccc(F)cn1
InChIInChI=1S/C20H23Cl2F2N3O2/c1-27(12-16-6-5-15(23)11-25-16)7-3-2-4-14(20(28)26-29)8-13-9-17(21)19(24)18(22)10-13/h5-6,9-11,14,29H,2-4,7-8,12H2,1H3,(H,26,28)/t14-/m0/s1
InChIKeyWUKZLZHSTZWDMA-AWEZNQCLSA-N
XLogP4.63
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-[(3,5-dichloro-4-fluorophenyl)methyl]-6-[(5-fluoro-2-pyridinyl)methyl-methylamino]-N-hydroxyhexanamide?
The IUPAC name of (2S)-2-[(3,5-dichloro-4-fluorophenyl)methyl]-6-[(5-fluoro-2-pyridinyl)methyl-methylamino]-N-hydroxyhexanamide (CID 139495425) is (2S)-2-[(3,5-dichloro-4-fluorophenyl)methyl]-6-[(5-fluoro-2-pyridinyl)methyl-methylamino]-N-hydroxyhexanamide.
What is the SMILES notation for (2S)-2-[(3,5-dichloro-4-fluorophenyl)methyl]-6-[(5-fluoro-2-pyridinyl)methyl-methylamino]-N-hydroxyhexanamide?
The canonical SMILES for (2S)-2-[(3,5-dichloro-4-fluorophenyl)methyl]-6-[(5-fluoro-2-pyridinyl)methyl-methylamino]-N-hydroxyhexanamide is CN(CCCC[C@@H](Cc1cc(Cl)c(F)c(Cl)c1)C(=O)NO)Cc1ccc(F)cn1.
What is the InChIKey of (2S)-2-[(3,5-dichloro-4-fluorophenyl)methyl]-6-[(5-fluoro-2-pyridinyl)methyl-methylamino]-N-hydroxyhexanamide?
The InChIKey is WUKZLZHSTZWDMA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23Cl2F2N3O2/c1-27(12-16-6-5-15(23)11-25-16)7-3-2-4-14(20(28)26-29)8-13-9-17(21)19(24)18(22)10-13/h5-6,9-11,14,29H,2-4,7-8,12H2,1H3,(H,26,28)/t14-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dichloro-4-fluorophenyl)methyl]-6-[(5-fluoro-2-pyridinyl)methyl-methylamino]-N-hydroxyhexanamide?
(2S)-2-[(3,5-dichloro-4-fluorophenyl)methyl]-6-[(5-fluoro-2-pyridinyl)methyl-methylamino]-N-hydroxyhexanamide has a molecular weight of 446.33 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dichloro-4-fluorophenyl)methyl]-6-[(5-fluoro-2-pyridinyl)methyl-methylamino]-N-hydroxyhexanamide is sourced from PubChem (CID 139495425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).