(2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]hexanoic acid

C19H26F3N3O4 — CID 67335138

IUPAC(2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]hexanoic acid
SMILESCC(C)C[C@H](C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)C[C@H]1C)[C@H](O)C(=O)O
InChIInChI=1S/C19H26F3N3O4/c1-11(2)8-14(16(26)18(28)29)17(27)25-7-6-24(10-12(25)3)15-5-4-13(9-23-15)19(20,21)22/h4-5,9,11-12,14,16,26H,6-8,10H2,1-3H3,(H,28,29)/t12-,14+,16+/m1/s1
InChIKeyDVQZSPIWKRGKEH-INWMFGNUSA-N
MW417.43 g/mol
LogP2.25
Rot. Bonds6

About (2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]hexanoic acid

(2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]hexanoic acid (PubChem CID 67335138) has the molecular formula C19H26F3N3O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is (2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]hexanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]hexanoic acid
PubChem CID67335138
Molecular FormulaC19H26F3N3O4
Molecular Weight417.43 g/mol
Exact Mass417.19
IUPAC Name(2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]hexanoic acid
SMILESCC(C)C[C@H](C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)C[C@H]1C)[C@H](O)C(=O)O
InChIInChI=1S/C19H26F3N3O4/c1-11(2)8-14(16(26)18(28)29)17(27)25-7-6-24(10-12(25)3)15-5-4-13(9-23-15)19(20,21)22/h4-5,9,11-12,14,16,26H,6-8,10H2,1-3H3,(H,28,29)/t12-,14+,16+/m1/s1
InChIKeyDVQZSPIWKRGKEH-INWMFGNUSA-N
XLogP2.25
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]hexanoic acid?
The IUPAC name of (2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]hexanoic acid (CID 67335138) is (2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]hexanoic acid.
What is the SMILES notation for (2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]hexanoic acid?
The canonical SMILES for (2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]hexanoic acid is CC(C)C[C@H](C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)C[C@H]1C)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]hexanoic acid?
The InChIKey is DVQZSPIWKRGKEH-INWMFGNUSA-N. The full InChI is InChI=1S/C19H26F3N3O4/c1-11(2)8-14(16(26)18(28)29)17(27)25-7-6-24(10-12(25)3)15-5-4-13(9-23-15)19(20,21)22/h4-5,9,11-12,14,16,26H,6-8,10H2,1-3H3,(H,28,29)/t12-,14+,16+/m1/s1.
What are the key properties of (2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]hexanoic acid?
(2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]hexanoic acid has a molecular weight of 417.43 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]hexanoic acid is sourced from PubChem (CID 67335138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).