(3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-N-hydroxy-3-methoxypentanamide;2,2,2-trifluoroacetic acid

C24H25ClF3N3O5 — CID 155409622

IUPAC(3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-N-hydroxy-3-methoxypentanamide;2,2,2-trifluoroacetic acid
SMILESCO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccn(Cc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24ClN3O3.C2HF3O2/c1-29-21(14-22(27)25-28)19(13-16-7-9-18(23)10-8-16)20-11-12-26(24-20)15-17-5-3-2-4-6-17;3-2(4,5)1(6)7/h2-12,19,21,28H,13-15H2,1H3,(H,25,27);(H,6,7)/t19-,21-;/m1./s1
InChIKeySXJYBQUDJDXVFY-GNGUGDOWSA-N
MW527.93 g/mol
LogP4.45
Rot. Bonds9

About (3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-N-hydroxy-3-methoxypentanamide;2,2,2-trifluoroacetic acid

(3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-N-hydroxy-3-methoxypentanamide;2,2,2-trifluoroacetic acid (PubChem CID 155409622) has the molecular formula C24H25ClF3N3O5 and a molecular weight of 527.93 g/mol. Its IUPAC name is (3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-N-hydroxy-3-methoxypentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-N-hydroxy-3-methoxypentanamide;2,2,2-trifluoroacetic acid
PubChem CID155409622
Molecular FormulaC24H25ClF3N3O5
Molecular Weight527.93 g/mol
Exact Mass527.14
IUPAC Name(3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-N-hydroxy-3-methoxypentanamide;2,2,2-trifluoroacetic acid
SMILESCO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccn(Cc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24ClN3O3.C2HF3O2/c1-29-21(14-22(27)25-28)19(13-16-7-9-18(23)10-8-16)20-11-12-26(24-20)15-17-5-3-2-4-6-17;3-2(4,5)1(6)7/h2-12,19,21,28H,13-15H2,1H3,(H,25,27);(H,6,7)/t19-,21-;/m1./s1
InChIKeySXJYBQUDJDXVFY-GNGUGDOWSA-N
XLogP4.45
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.93
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-N-hydroxy-3-methoxypentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-N-hydroxy-3-methoxypentanamide;2,2,2-trifluoroacetic acid (CID 155409622) is (3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-N-hydroxy-3-methoxypentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-N-hydroxy-3-methoxypentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-N-hydroxy-3-methoxypentanamide;2,2,2-trifluoroacetic acid is CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccn(Cc2ccccc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-N-hydroxy-3-methoxypentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is SXJYBQUDJDXVFY-GNGUGDOWSA-N. The full InChI is InChI=1S/C22H24ClN3O3.C2HF3O2/c1-29-21(14-22(27)25-28)19(13-16-7-9-18(23)10-8-16)20-11-12-26(24-20)15-17-5-3-2-4-6-17;3-2(4,5)1(6)7/h2-12,19,21,28H,13-15H2,1H3,(H,25,27);(H,6,7)/t19-,21-;/m1./s1.
What are the key properties of (3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-N-hydroxy-3-methoxypentanamide;2,2,2-trifluoroacetic acid?
(3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-N-hydroxy-3-methoxypentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 527.93 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-N-hydroxy-3-methoxypentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155409622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).