(2R)-2-[(4-formylpiperazin-1-yl)methyl]-4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoic acid

C16H19F3N4O4 — CID 95860398

IUPAC(2R)-2-[(4-formylpiperazin-1-yl)methyl]-4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoic acid
SMILESO=CN1CCN(C[C@@H](CC(=O)Nc2ccc(C(F)(F)F)nc2)C(=O)O)CC1
InChIInChI=1S/C16H19F3N4O4/c17-16(18,19)13-2-1-12(8-20-13)21-14(25)7-11(15(26)27)9-22-3-5-23(10-24)6-4-22/h1-2,8,10-11H,3-7,9H2,(H,21,25)(H,26,27)/t11-/m1/s1
InChIKeyLMKIRRBOBSLRAF-LLVKDONJSA-N
MW388.35 g/mol
LogP0.90
Rot. Bonds7

About (2R)-2-[(4-formylpiperazin-1-yl)methyl]-4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoic acid

(2R)-2-[(4-formylpiperazin-1-yl)methyl]-4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoic acid (PubChem CID 95860398) has the molecular formula C16H19F3N4O4 and a molecular weight of 388.35 g/mol. Its IUPAC name is (2R)-2-[(4-formylpiperazin-1-yl)methyl]-4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-formylpiperazin-1-yl)methyl]-4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoic acid
PubChem CID95860398
Molecular FormulaC16H19F3N4O4
Molecular Weight388.35 g/mol
Exact Mass388.14
IUPAC Name(2R)-2-[(4-formylpiperazin-1-yl)methyl]-4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoic acid
SMILESO=CN1CCN(C[C@@H](CC(=O)Nc2ccc(C(F)(F)F)nc2)C(=O)O)CC1
InChIInChI=1S/C16H19F3N4O4/c17-16(18,19)13-2-1-12(8-20-13)21-14(25)7-11(15(26)27)9-22-3-5-23(10-24)6-4-22/h1-2,8,10-11H,3-7,9H2,(H,21,25)(H,26,27)/t11-/m1/s1
InChIKeyLMKIRRBOBSLRAF-LLVKDONJSA-N
XLogP0.90
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[(4-formylpiperazin-1-yl)methyl]-4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoic acid with MolForge

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Related Compounds

3-(4-formylpiperazin-1-yl)-N-[6-(trifluoromethyl)-3-pyridinyl]propanamide
CID 56761469
(2R)-4-[(6-chloro-3-pyridinyl)amino]-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 95859297
4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 52996743
2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52996954
(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52902827
(2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52902259
2-[2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]sulfanylacetic acid
CID 113427832
(2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
CID 52900648
4-chloro-N-[6-(trifluoromethyl)-3-pyridinyl]butanamide
CID 82810971
(2R)-4-(4-methoxyanilino)-4-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]butanoic acid
CID 95858871
(2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 95389490
3-amino-N-[6-(trifluoromethyl)-3-pyridinyl]hexanamide
CID 82817087

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-formylpiperazin-1-yl)methyl]-4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoic acid?
The IUPAC name of (2R)-2-[(4-formylpiperazin-1-yl)methyl]-4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoic acid (CID 95860398) is (2R)-2-[(4-formylpiperazin-1-yl)methyl]-4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoic acid.
What is the SMILES notation for (2R)-2-[(4-formylpiperazin-1-yl)methyl]-4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoic acid?
The canonical SMILES for (2R)-2-[(4-formylpiperazin-1-yl)methyl]-4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoic acid is O=CN1CCN(C[C@@H](CC(=O)Nc2ccc(C(F)(F)F)nc2)C(=O)O)CC1.
What is the InChIKey of (2R)-2-[(4-formylpiperazin-1-yl)methyl]-4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoic acid?
The InChIKey is LMKIRRBOBSLRAF-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19F3N4O4/c17-16(18,19)13-2-1-12(8-20-13)21-14(25)7-11(15(26)27)9-22-3-5-23(10-24)6-4-22/h1-2,8,10-11H,3-7,9H2,(H,21,25)(H,26,27)/t11-/m1/s1.
What are the key properties of (2R)-2-[(4-formylpiperazin-1-yl)methyl]-4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoic acid?
(2R)-2-[(4-formylpiperazin-1-yl)methyl]-4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoic acid has a molecular weight of 388.35 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-formylpiperazin-1-yl)methyl]-4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoic acid is sourced from PubChem (CID 95860398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).