6-[(2R,5S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C19H26F3N3O6 — CID 131732217

IUPAC6-[(2R,5S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1c1ccc(C(=O)O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O4.C2HF3O2/c1-11-10-20(16(23)24-17(3,4)5)12(2)9-19(11)14-7-6-13(8-18-14)15(21)22;3-2(4,5)1(6)7/h6-8,11-12H,9-10H2,1-5H3,(H,21,22);(H,6,7)/t11-,12+;/m1./s1
InChIKeyNRIQQOVNTGCSEI-LYCTWNKOSA-N
MW449.43 g/mol
LogP3.25
Rot. Bonds2

About 6-[(2R,5S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

6-[(2R,5S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 131732217) has the molecular formula C19H26F3N3O6 and a molecular weight of 449.43 g/mol. Its IUPAC name is 6-[(2R,5S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[(2R,5S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID131732217
Molecular FormulaC19H26F3N3O6
Molecular Weight449.43 g/mol
Exact Mass449.18
IUPAC Name6-[(2R,5S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1c1ccc(C(=O)O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O4.C2HF3O2/c1-11-10-20(16(23)24-17(3,4)5)12(2)9-19(11)14-7-6-13(8-18-14)15(21)22;3-2(4,5)1(6)7/h6-8,11-12H,9-10H2,1-5H3,(H,21,22);(H,6,7)/t11-,12+;/m1./s1
InChIKeyNRIQQOVNTGCSEI-LYCTWNKOSA-N
XLogP3.25
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(2R,5S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[(2R,5R)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67514233
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperazin-1-yl]pyridine-3-carboxylic acid
CID 2771842
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442296
tert-butyl (2S,5R)-4-[5-[[2-fluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-(trifluoromethoxy)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate
CID 87421994
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl (2R,5S)-4-[7-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 178052857
tert-butyl (2R,5S)-2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
CID 122652880
tert-butyl 2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
CID 122652660
6-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67560935
tert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499466
tert-butyl (3R)-4-[5-[[4-bromo-3-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 67495478

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,5S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[(2R,5S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 131732217) is 6-[(2R,5S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[(2R,5S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[(2R,5S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1c1ccc(C(=O)O)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[(2R,5S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NRIQQOVNTGCSEI-LYCTWNKOSA-N. The full InChI is InChI=1S/C17H25N3O4.C2HF3O2/c1-11-10-20(16(23)24-17(3,4)5)12(2)9-19(11)14-7-6-13(8-18-14)15(21)22;3-2(4,5)1(6)7/h6-8,11-12H,9-10H2,1-5H3,(H,21,22);(H,6,7)/t11-,12+;/m1./s1.
What are the key properties of 6-[(2R,5S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
6-[(2R,5S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 449.43 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,5S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131732217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).