tert-butyl (2S)-2-[4,5,6-trifluoro-3-(2-methylphenyl)pyridine-2-carbonyl]piperazine-1-carboxylate

C22H24F3N3O3 — CID 69017476

IUPACtert-butyl (2S)-2-[4,5,6-trifluoro-3-(2-methylphenyl)pyridine-2-carbonyl]piperazine-1-carboxylate
SMILESCc1ccccc1-c1c(C(=O)[C@@H]2CNCCN2C(=O)OC(C)(C)C)nc(F)c(F)c1F
InChIInChI=1S/C22H24F3N3O3/c1-12-7-5-6-8-13(12)15-16(23)17(24)20(25)27-18(15)19(29)14-11-26-9-10-28(14)21(30)31-22(2,3)4/h5-8,14,26H,9-11H2,1-4H3/t14-/m0/s1
InChIKeyLIKIPTBMUQIEAO-AWEZNQCLSA-N
MW435.45 g/mol
LogP3.87
Rot. Bonds3

About tert-butyl (2S)-2-[4,5,6-trifluoro-3-(2-methylphenyl)pyridine-2-carbonyl]piperazine-1-carboxylate

tert-butyl (2S)-2-[4,5,6-trifluoro-3-(2-methylphenyl)pyridine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 69017476) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4,5,6-trifluoro-3-(2-methylphenyl)pyridine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4,5,6-trifluoro-3-(2-methylphenyl)pyridine-2-carbonyl]piperazine-1-carboxylate
PubChem CID69017476
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Nametert-butyl (2S)-2-[4,5,6-trifluoro-3-(2-methylphenyl)pyridine-2-carbonyl]piperazine-1-carboxylate
SMILESCc1ccccc1-c1c(C(=O)[C@@H]2CNCCN2C(=O)OC(C)(C)C)nc(F)c(F)c1F
InChIInChI=1S/C22H24F3N3O3/c1-12-7-5-6-8-13(12)15-16(23)17(24)20(25)27-18(15)19(29)14-11-26-9-10-28(14)21(30)31-22(2,3)4/h5-8,14,26H,9-11H2,1-4H3/t14-/m0/s1
InChIKeyLIKIPTBMUQIEAO-AWEZNQCLSA-N
XLogP3.87
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-(aminomethyl)-N-cyclopropyl-4-(4-fluorophenyl)-6-methylpicolinamide
CID 51356957
5-(aminomethyl)-N-cyclopropyl-4-(2,4-difluorophenyl)-6-methylpicolinamide
CID 51356962
(3R)-3-amino-1-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70682495
(3R)-3-amino-1-[4-(6-fluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70695076
Ethyl 1-(5-(aminomethyl)-4-(4-fluorophenyl)-6-methylpicolinoyl)piperidine-4-carboxylate
CID 53321202
(3R)-3-amino-1-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70690893
6-(3-fluorophenyl)-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pyridine-2-carboxamide
CID 71087622
6-(4-Fluoro-benzyl)-pyridine-2-carboxylic acid ((S)-1-carbamoyl-3-methyl-butyl)-amide
CID 71105685
N-[1-Acetyl-4-(2-amino-2-oxoethyl)piperidin-4-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide
CID 76285873
1-[5-Cyclopropyl-6-(4-fluoro-benzyl)-pyridine-2-carbonyl]-1,8-diaza-spiro[4.5]decane-8-carboxylic acid tert-butyl ester
CID 90203564
Ethyl 4-{N-[(6-Phenylpyridin-2-yl)carbonyl]glycyl}piperazine-1-carboxylate
CID 46233386
5-(aminomethyl)-N-cyclopropyl-4-(2-fluorophenyl)-6-methylpyridine-2-carboxamide
CID 53321201

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4,5,6-trifluoro-3-(2-methylphenyl)pyridine-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4,5,6-trifluoro-3-(2-methylphenyl)pyridine-2-carbonyl]piperazine-1-carboxylate (CID 69017476) is tert-butyl (2S)-2-[4,5,6-trifluoro-3-(2-methylphenyl)pyridine-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4,5,6-trifluoro-3-(2-methylphenyl)pyridine-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4,5,6-trifluoro-3-(2-methylphenyl)pyridine-2-carbonyl]piperazine-1-carboxylate is Cc1ccccc1-c1c(C(=O)[C@@H]2CNCCN2C(=O)OC(C)(C)C)nc(F)c(F)c1F.
What is the InChIKey of tert-butyl (2S)-2-[4,5,6-trifluoro-3-(2-methylphenyl)pyridine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is LIKIPTBMUQIEAO-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c1-12-7-5-6-8-13(12)15-16(23)17(24)20(25)27-18(15)19(29)14-11-26-9-10-28(14)21(30)31-22(2,3)4/h5-8,14,26H,9-11H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4,5,6-trifluoro-3-(2-methylphenyl)pyridine-2-carbonyl]piperazine-1-carboxylate?
tert-butyl (2S)-2-[4,5,6-trifluoro-3-(2-methylphenyl)pyridine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 435.45 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4,5,6-trifluoro-3-(2-methylphenyl)pyridine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 69017476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).