[[(3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-3-methoxypentanoyl]amino] 2,2,2-trifluoroacetate

C24H23ClF3N3O4 — CID 155409624

IUPAC[[(3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-3-methoxypentanoyl]amino] 2,2,2-trifluoroacetate
SMILESCO[C@H](CC(=O)NOC(=O)C(F)(F)F)[C@H](Cc1ccc(Cl)cc1)c1ccn(Cc2ccccc2)n1
InChIInChI=1S/C24H23ClF3N3O4/c1-34-21(14-22(32)30-35-23(33)24(26,27)28)19(13-16-7-9-18(25)10-8-16)20-11-12-31(29-20)15-17-5-3-2-4-6-17/h2-12,19,21H,13-15H2,1H3,(H,30,32)/t19-,21-/m1/s1
InChIKeyYOFDMDIAAFWBEK-TZIWHRDSSA-N
MW509.91 g/mol
LogP4.45
Rot. Bonds9

About [[(3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-3-methoxypentanoyl]amino] 2,2,2-trifluoroacetate

[[(3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-3-methoxypentanoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 155409624) has the molecular formula C24H23ClF3N3O4 and a molecular weight of 509.91 g/mol. Its IUPAC name is [[(3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-3-methoxypentanoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[(3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-3-methoxypentanoyl]amino] 2,2,2-trifluoroacetate
PubChem CID155409624
Molecular FormulaC24H23ClF3N3O4
Molecular Weight509.91 g/mol
Exact Mass509.13
IUPAC Name[[(3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-3-methoxypentanoyl]amino] 2,2,2-trifluoroacetate
SMILESCO[C@H](CC(=O)NOC(=O)C(F)(F)F)[C@H](Cc1ccc(Cl)cc1)c1ccn(Cc2ccccc2)n1
InChIInChI=1S/C24H23ClF3N3O4/c1-34-21(14-22(32)30-35-23(33)24(26,27)28)19(13-16-7-9-18(25)10-8-16)20-11-12-31(29-20)15-17-5-3-2-4-6-17/h2-12,19,21H,13-15H2,1H3,(H,30,32)/t19-,21-/m1/s1
InChIKeyYOFDMDIAAFWBEK-TZIWHRDSSA-N
XLogP4.45
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.91
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-3-methoxypentanoyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[(3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-3-methoxypentanoyl]amino] 2,2,2-trifluoroacetate (CID 155409624) is [[(3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-3-methoxypentanoyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[(3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-3-methoxypentanoyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[(3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-3-methoxypentanoyl]amino] 2,2,2-trifluoroacetate is CO[C@H](CC(=O)NOC(=O)C(F)(F)F)[C@H](Cc1ccc(Cl)cc1)c1ccn(Cc2ccccc2)n1.
What is the InChIKey of [[(3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-3-methoxypentanoyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is YOFDMDIAAFWBEK-TZIWHRDSSA-N. The full InChI is InChI=1S/C24H23ClF3N3O4/c1-34-21(14-22(32)30-35-23(33)24(26,27)28)19(13-16-7-9-18(25)10-8-16)20-11-12-31(29-20)15-17-5-3-2-4-6-17/h2-12,19,21H,13-15H2,1H3,(H,30,32)/t19-,21-/m1/s1.
What are the key properties of [[(3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-3-methoxypentanoyl]amino] 2,2,2-trifluoroacetate?
[[(3R,4R)-4-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-3-methoxypentanoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 509.91 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 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)-3-methoxypentanoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155409624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).