5-[(2R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-methylpiperazine-1-carbonyl]pyridine-3-carboxylic acid

C22H23F3N4O4 — CID 24859861

IUPAC5-[(2R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-methylpiperazine-1-carbonyl]pyridine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CCN1C(=O)c1cncc(C(=O)O)c1
InChIInChI=1S/C22H23F3N4O4/c1-12-11-28(2-3-29(12)21(31)14-4-15(22(32)33)10-27-9-14)20(30)7-16(26)5-13-6-18(24)19(25)8-17(13)23/h4,6,8-10,12,16H,2-3,5,7,11,26H2,1H3,(H,32,33)/t12-,16-/m1/s1
InChIKeyQJUVOEMEZNTJRB-MLGOLLRUSA-N
MW464.44 g/mol
LogP1.83
Rot. Bonds6

About 5-[(2R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-methylpiperazine-1-carbonyl]pyridine-3-carboxylic acid

5-[(2R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-methylpiperazine-1-carbonyl]pyridine-3-carboxylic acid (PubChem CID 24859861) has the molecular formula C22H23F3N4O4 and a molecular weight of 464.44 g/mol. Its IUPAC name is 5-[(2R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-methylpiperazine-1-carbonyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-methylpiperazine-1-carbonyl]pyridine-3-carboxylic acid
PubChem CID24859861
Molecular FormulaC22H23F3N4O4
Molecular Weight464.44 g/mol
Exact Mass464.17
IUPAC Name5-[(2R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-methylpiperazine-1-carbonyl]pyridine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CCN1C(=O)c1cncc(C(=O)O)c1
InChIInChI=1S/C22H23F3N4O4/c1-12-11-28(2-3-29(12)21(31)14-4-15(22(32)33)10-27-9-14)20(30)7-16(26)5-13-6-18(24)19(25)8-17(13)23/h4,6,8-10,12,16H,2-3,5,7,11,26H2,1H3,(H,32,33)/t12-,16-/m1/s1
InChIKeyQJUVOEMEZNTJRB-MLGOLLRUSA-N
XLogP1.83
TPSA116.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride
CID 11854302
(3R)-3-amino-1-[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 24859725
3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid
CID 11854299
(3R)-3-amino-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 44571734
3-amino-1-[3-amino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 162576083
(3S)-3-amino-4-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]butan-1-one
CID 25004863
1-[(3aS,6aS)-5-benzoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 89482740
3-amino-1-[6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 56672529
(3R)-3-amino-1-[(4S)-4-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 70689716
1-[(3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2,2-dimethylpropan-1-one
CID 54675002
[7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-5,6,8,8a-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-1-yl] acetate
CID 123529316
(3R)-3-amino-1-(4-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 44571851

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-methylpiperazine-1-carbonyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[(2R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-methylpiperazine-1-carbonyl]pyridine-3-carboxylic acid (CID 24859861) is 5-[(2R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-methylpiperazine-1-carbonyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(2R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-methylpiperazine-1-carbonyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(2R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-methylpiperazine-1-carbonyl]pyridine-3-carboxylic acid is C[C@@H]1CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CCN1C(=O)c1cncc(C(=O)O)c1.
What is the InChIKey of 5-[(2R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-methylpiperazine-1-carbonyl]pyridine-3-carboxylic acid?
The InChIKey is QJUVOEMEZNTJRB-MLGOLLRUSA-N. The full InChI is InChI=1S/C22H23F3N4O4/c1-12-11-28(2-3-29(12)21(31)14-4-15(22(32)33)10-27-9-14)20(30)7-16(26)5-13-6-18(24)19(25)8-17(13)23/h4,6,8-10,12,16H,2-3,5,7,11,26H2,1H3,(H,32,33)/t12-,16-/m1/s1.
What are the key properties of 5-[(2R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-methylpiperazine-1-carbonyl]pyridine-3-carboxylic acid?
5-[(2R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-methylpiperazine-1-carbonyl]pyridine-3-carboxylic acid has a molecular weight of 464.44 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-methylpiperazine-1-carbonyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 24859861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).