(2,2,2-trifluoroacetyl) 5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylate

C24H23ClF3N5O3 — CID 155250393

IUPAC(2,2,2-trifluoroacetyl) 5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1n[nH]nc1CN(Cc1ccccc1)C1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H23ClF3N5O3/c25-17-6-8-18(9-7-17)32-12-10-19(11-13-32)33(14-16-4-2-1-3-5-16)15-20-21(30-31-29-20)22(34)36-23(35)24(26,27)28/h1-9,19H,10-15H2,(H,29,30,31)
InChIKeyXCOXBJLBDQTLFV-UHFFFAOYSA-N
MW521.93 g/mol
LogP4.38
Rot. Bonds7

About (2,2,2-trifluoroacetyl) 5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylate

(2,2,2-trifluoroacetyl) 5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylate (PubChem CID 155250393) has the molecular formula C24H23ClF3N5O3 and a molecular weight of 521.93 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylate
PubChem CID155250393
Molecular FormulaC24H23ClF3N5O3
Molecular Weight521.93 g/mol
Exact Mass521.14
IUPAC Name(2,2,2-trifluoroacetyl) 5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1n[nH]nc1CN(Cc1ccccc1)C1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H23ClF3N5O3/c25-17-6-8-18(9-7-17)32-12-10-19(11-13-32)33(14-16-4-2-1-3-5-16)15-20-21(30-31-29-20)22(34)36-23(35)24(26,27)28/h1-9,19H,10-15H2,(H,29,30,31)
InChIKeyXCOXBJLBDQTLFV-UHFFFAOYSA-N
XLogP4.38
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.93
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylate (CID 155250393) is (2,2,2-trifluoroacetyl) 5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylate is O=C(OC(=O)C(F)(F)F)c1n[nH]nc1CN(Cc1ccccc1)C1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylate?
The InChIKey is XCOXBJLBDQTLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O3/c25-17-6-8-18(9-7-17)32-12-10-19(11-13-32)33(14-16-4-2-1-3-5-16)15-20-21(30-31-29-20)22(34)36-23(35)24(26,27)28/h1-9,19H,10-15H2,(H,29,30,31).
What are the key properties of (2,2,2-trifluoroacetyl) 5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylate?
(2,2,2-trifluoroacetyl) 5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylate has a molecular weight of 521.93 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 155250393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).