(2S,3S)-3-[(2R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide

C20H27F2N3O6 — CID 87827997

IUPAC(2S,3S)-3-[(2R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
SMILESCC(C)C[C@H](C(=O)N1CCNC[C@@]1(C)c1ccc2c(c1)OC(F)(F)O2)[C@H](O)C(=O)NO
InChIInChI=1S/C20H27F2N3O6/c1-11(2)8-13(16(26)17(27)24-29)18(28)25-7-6-23-10-19(25,3)12-4-5-14-15(9-12)31-20(21,22)30-14/h4-5,9,11,13,16,23,26,29H,6-8,10H2,1-3H3,(H,24,27)/t13-,16-,19-/m0/s1
InChIKeyZYEFIBZAHODEHW-AXHNFQJDSA-N
MW443.45 g/mol
LogP1.18
Rot. Bonds6

About (2S,3S)-3-[(2R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide

(2S,3S)-3-[(2R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide (PubChem CID 87827997) has the molecular formula C20H27F2N3O6 and a molecular weight of 443.45 g/mol. Its IUPAC name is (2S,3S)-3-[(2R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide.

Molecular Properties

Compound Name(2S,3S)-3-[(2R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
PubChem CID87827997
Molecular FormulaC20H27F2N3O6
Molecular Weight443.45 g/mol
Exact Mass443.19
IUPAC Name(2S,3S)-3-[(2R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
SMILESCC(C)C[C@H](C(=O)N1CCNC[C@@]1(C)c1ccc2c(c1)OC(F)(F)O2)[C@H](O)C(=O)NO
InChIInChI=1S/C20H27F2N3O6/c1-11(2)8-13(16(26)17(27)24-29)18(28)25-7-6-23-10-19(25,3)12-4-5-14-15(9-12)31-20(21,22)30-14/h4-5,9,11,13,16,23,26,29H,6-8,10H2,1-3H3,(H,24,27)/t13-,16-,19-/m0/s1
InChIKeyZYEFIBZAHODEHW-AXHNFQJDSA-N
XLogP1.18
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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,3S)-3-[(2R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The IUPAC name of (2S,3S)-3-[(2R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide (CID 87827997) is (2S,3S)-3-[(2R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide.
What is the SMILES notation for (2S,3S)-3-[(2R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The canonical SMILES for (2S,3S)-3-[(2R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide is CC(C)C[C@H](C(=O)N1CCNC[C@@]1(C)c1ccc2c(c1)OC(F)(F)O2)[C@H](O)C(=O)NO.
What is the InChIKey of (2S,3S)-3-[(2R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The InChIKey is ZYEFIBZAHODEHW-AXHNFQJDSA-N. The full InChI is InChI=1S/C20H27F2N3O6/c1-11(2)8-13(16(26)17(27)24-29)18(28)25-7-6-23-10-19(25,3)12-4-5-14-15(9-12)31-20(21,22)30-14/h4-5,9,11,13,16,23,26,29H,6-8,10H2,1-3H3,(H,24,27)/t13-,16-,19-/m0/s1.
What are the key properties of (2S,3S)-3-[(2R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
(2S,3S)-3-[(2R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide has a molecular weight of 443.45 g/mol, XLogP of 1.18, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(2R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide is sourced from PubChem (CID 87827997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).