(2R)-4,4,4-trifluoro-2-[[1-(4-fluorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoic acid

C15H13F4N3O3 — CID 129468244

IUPAC(2R)-4,4,4-trifluoro-2-[[1-(4-fluorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoic acid
SMILESCc1cn(-c2ccc(F)cc2)nc1C(=O)N[C@H](CC(F)(F)F)C(=O)O
InChIInChI=1S/C15H13F4N3O3/c1-8-7-22(10-4-2-9(16)3-5-10)21-12(8)13(23)20-11(14(24)25)6-15(17,18)19/h2-5,7,11H,6H2,1H3,(H,20,23)(H,24,25)/t11-/m1/s1
InChIKeyFEQLZTQYBNACBP-LLVKDONJSA-N
MW359.28 g/mol
LogP2.46
Rot. Bonds5

About (2R)-4,4,4-trifluoro-2-[[1-(4-fluorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoic acid

(2R)-4,4,4-trifluoro-2-[[1-(4-fluorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoic acid (PubChem CID 129468244) has the molecular formula C15H13F4N3O3 and a molecular weight of 359.28 g/mol. Its IUPAC name is (2R)-4,4,4-trifluoro-2-[[1-(4-fluorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4,4,4-trifluoro-2-[[1-(4-fluorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoic acid
PubChem CID129468244
Molecular FormulaC15H13F4N3O3
Molecular Weight359.28 g/mol
Exact Mass359.09
IUPAC Name(2R)-4,4,4-trifluoro-2-[[1-(4-fluorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoic acid
SMILESCc1cn(-c2ccc(F)cc2)nc1C(=O)N[C@H](CC(F)(F)F)C(=O)O
InChIInChI=1S/C15H13F4N3O3/c1-8-7-22(10-4-2-9(16)3-5-10)21-12(8)13(23)20-11(14(24)25)6-15(17,18)19/h2-5,7,11H,6H2,1H3,(H,20,23)(H,24,25)/t11-/m1/s1
InChIKeyFEQLZTQYBNACBP-LLVKDONJSA-N
XLogP2.46
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-4,4,4-trifluoro-2-[[1-(4-fluorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoic acid?
The IUPAC name of (2R)-4,4,4-trifluoro-2-[[1-(4-fluorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoic acid (CID 129468244) is (2R)-4,4,4-trifluoro-2-[[1-(4-fluorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2R)-4,4,4-trifluoro-2-[[1-(4-fluorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoic acid?
The canonical SMILES for (2R)-4,4,4-trifluoro-2-[[1-(4-fluorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoic acid is Cc1cn(-c2ccc(F)cc2)nc1C(=O)N[C@H](CC(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-4,4,4-trifluoro-2-[[1-(4-fluorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoic acid?
The InChIKey is FEQLZTQYBNACBP-LLVKDONJSA-N. The full InChI is InChI=1S/C15H13F4N3O3/c1-8-7-22(10-4-2-9(16)3-5-10)21-12(8)13(23)20-11(14(24)25)6-15(17,18)19/h2-5,7,11H,6H2,1H3,(H,20,23)(H,24,25)/t11-/m1/s1.
What are the key properties of (2R)-4,4,4-trifluoro-2-[[1-(4-fluorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoic acid?
(2R)-4,4,4-trifluoro-2-[[1-(4-fluorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoic acid has a molecular weight of 359.28 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,4,4-trifluoro-2-[[1-(4-fluorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 129468244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).