(2S,3S)-3-[(2R)-2-(3-fluoro-2-propan-2-yloxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide

C22H34FN3O5 — CID 91257888

IUPAC(2S,3S)-3-[(2R)-2-(3-fluoro-2-propan-2-yloxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
SMILESCC(C)C[C@H](C(=O)N1CCNC[C@@]1(C)c1cccc(F)c1OC(C)C)[C@H](O)C(=O)NO
InChIInChI=1S/C22H34FN3O5/c1-13(2)11-15(18(27)20(28)25-30)21(29)26-10-9-24-12-22(26,5)16-7-6-8-17(23)19(16)31-14(3)4/h6-8,13-15,18,24,27,30H,9-12H2,1-5H3,(H,25,28)/t15-,18-,22-/m0/s1
InChIKeyNETQWORXQILDCS-VPKVUBIPSA-N
MW439.53 g/mol
LogP1.79
Rot. Bonds8

About (2S,3S)-3-[(2R)-2-(3-fluoro-2-propan-2-yloxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide

(2S,3S)-3-[(2R)-2-(3-fluoro-2-propan-2-yloxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide (PubChem CID 91257888) has the molecular formula C22H34FN3O5 and a molecular weight of 439.53 g/mol. Its IUPAC name is (2S,3S)-3-[(2R)-2-(3-fluoro-2-propan-2-yloxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide.

Molecular Properties

Compound Name(2S,3S)-3-[(2R)-2-(3-fluoro-2-propan-2-yloxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
PubChem CID91257888
Molecular FormulaC22H34FN3O5
Molecular Weight439.53 g/mol
Exact Mass439.25
IUPAC Name(2S,3S)-3-[(2R)-2-(3-fluoro-2-propan-2-yloxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
SMILESCC(C)C[C@H](C(=O)N1CCNC[C@@]1(C)c1cccc(F)c1OC(C)C)[C@H](O)C(=O)NO
InChIInChI=1S/C22H34FN3O5/c1-13(2)11-15(18(27)20(28)25-30)21(29)26-10-9-24-12-22(26,5)16-7-6-8-17(23)19(16)31-14(3)4/h6-8,13-15,18,24,27,30H,9-12H2,1-5H3,(H,25,28)/t15-,18-,22-/m0/s1
InChIKeyNETQWORXQILDCS-VPKVUBIPSA-N
XLogP1.79
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(3-fluoro-2-propan-2-yloxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The IUPAC name of (2S,3S)-3-[(2R)-2-(3-fluoro-2-propan-2-yloxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide (CID 91257888) is (2S,3S)-3-[(2R)-2-(3-fluoro-2-propan-2-yloxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide.
What is the SMILES notation for (2S,3S)-3-[(2R)-2-(3-fluoro-2-propan-2-yloxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The canonical SMILES for (2S,3S)-3-[(2R)-2-(3-fluoro-2-propan-2-yloxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide is CC(C)C[C@H](C(=O)N1CCNC[C@@]1(C)c1cccc(F)c1OC(C)C)[C@H](O)C(=O)NO.
What is the InChIKey of (2S,3S)-3-[(2R)-2-(3-fluoro-2-propan-2-yloxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The InChIKey is NETQWORXQILDCS-VPKVUBIPSA-N. The full InChI is InChI=1S/C22H34FN3O5/c1-13(2)11-15(18(27)20(28)25-30)21(29)26-10-9-24-12-22(26,5)16-7-6-8-17(23)19(16)31-14(3)4/h6-8,13-15,18,24,27,30H,9-12H2,1-5H3,(H,25,28)/t15-,18-,22-/m0/s1.
What are the key properties of (2S,3S)-3-[(2R)-2-(3-fluoro-2-propan-2-yloxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
(2S,3S)-3-[(2R)-2-(3-fluoro-2-propan-2-yloxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide has a molecular weight of 439.53 g/mol, XLogP of 1.79, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(2R)-2-(3-fluoro-2-propan-2-yloxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide is sourced from PubChem (CID 91257888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).