(6-amino-3-pyridinyl)-[(2R,3R)-2,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;formic acid

C21H23F3N4O4 — CID 171322329

IUPAC(6-amino-3-pyridinyl)-[(2R,3R)-2,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;formic acid
SMILESC[C@@H]1[C@@H](C)N(C(=O)c2ccccc2C(F)(F)F)CCN1C(=O)c1ccc(N)nc1.O=CO
InChIInChI=1S/C20H21F3N4O2.CH2O2/c1-12-13(2)27(19(29)15-5-3-4-6-16(15)20(21,22)23)10-9-26(12)18(28)14-7-8-17(24)25-11-14;2-1-3/h3-8,11-13H,9-10H2,1-2H3,(H2,24,25);1H,(H,2,3)/t12-,13-;/m1./s1
InChIKeyUFXOBRABXVYMJO-OJERSXHUSA-N
MW452.43 g/mol
LogP2.76
Rot. Bonds2

About (6-amino-3-pyridinyl)-[(2R,3R)-2,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;formic acid

(6-amino-3-pyridinyl)-[(2R,3R)-2,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;formic acid (PubChem CID 171322329) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is (6-amino-3-pyridinyl)-[(2R,3R)-2,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;formic acid.

Molecular Properties

Compound Name(6-amino-3-pyridinyl)-[(2R,3R)-2,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;formic acid
PubChem CID171322329
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Name(6-amino-3-pyridinyl)-[(2R,3R)-2,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;formic acid
SMILESC[C@@H]1[C@@H](C)N(C(=O)c2ccccc2C(F)(F)F)CCN1C(=O)c1ccc(N)nc1.O=CO
InChIInChI=1S/C20H21F3N4O2.CH2O2/c1-12-13(2)27(19(29)15-5-3-4-6-16(15)20(21,22)23)10-9-26(12)18(28)14-7-8-17(24)25-11-14;2-1-3/h3-8,11-13H,9-10H2,1-2H3,(H2,24,25);1H,(H,2,3)/t12-,13-;/m1./s1
InChIKeyUFXOBRABXVYMJO-OJERSXHUSA-N
XLogP2.76
TPSA116.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(6-amino-3-pyridinyl)-(2-methylpyrrolidin-1-yl)methanone
CID 62151940
(6-amino-3-pyridinyl)-[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methanone
CID 95551304
6-aminopyridine-3-carboxylic acid;ethane
CID 142242146
[2-amino-3-(trifluoromethyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 18711855
1-cyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione
CID 150576396
(2,6-dimethylpiperazin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 59376260
(6-amino-3-pyridinyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 141132994
(4-aminopiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 86276608
(4-methylazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 84581077
(4-chloropiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 63391010
(1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 154371128
(6-amino-3-pyridinyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81212789

Frequently Asked Questions

What is the IUPAC name of (6-amino-3-pyridinyl)-[(2R,3R)-2,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;formic acid?
The IUPAC name of (6-amino-3-pyridinyl)-[(2R,3R)-2,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;formic acid (CID 171322329) is (6-amino-3-pyridinyl)-[(2R,3R)-2,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;formic acid.
What is the SMILES notation for (6-amino-3-pyridinyl)-[(2R,3R)-2,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;formic acid?
The canonical SMILES for (6-amino-3-pyridinyl)-[(2R,3R)-2,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;formic acid is C[C@@H]1[C@@H](C)N(C(=O)c2ccccc2C(F)(F)F)CCN1C(=O)c1ccc(N)nc1.O=CO.
What is the InChIKey of (6-amino-3-pyridinyl)-[(2R,3R)-2,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;formic acid?
The InChIKey is UFXOBRABXVYMJO-OJERSXHUSA-N. The full InChI is InChI=1S/C20H21F3N4O2.CH2O2/c1-12-13(2)27(19(29)15-5-3-4-6-16(15)20(21,22)23)10-9-26(12)18(28)14-7-8-17(24)25-11-14;2-1-3/h3-8,11-13H,9-10H2,1-2H3,(H2,24,25);1H,(H,2,3)/t12-,13-;/m1./s1.
What are the key properties of (6-amino-3-pyridinyl)-[(2R,3R)-2,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;formic acid?
(6-amino-3-pyridinyl)-[(2R,3R)-2,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;formic acid has a molecular weight of 452.43 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-3-pyridinyl)-[(2R,3R)-2,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;formic acid is sourced from PubChem (CID 171322329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).