1-(2-fluorophenyl)-N-[2-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]triazole-4-carboxamide

C23H21F5N6O3 — CID 91471687

IUPAC1-(2-fluorophenyl)-N-[2-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]triazole-4-carboxamide
SMILESO=C(NCC(=O)N1CCN(C(O)c2cc(F)ccc2C(F)(F)F)CC1)c1cn(-c2ccccc2F)nn1
InChIInChI=1S/C23H21F5N6O3/c24-14-5-6-16(23(26,27)28)15(11-14)22(37)33-9-7-32(8-10-33)20(35)12-29-21(36)18-13-34(31-30-18)19-4-2-1-3-17(19)25/h1-6,11,13,22,37H,7-10,12H2,(H,29,36)
InChIKeyWJXMAKJOXMTXNN-UHFFFAOYSA-N
MW524.45 g/mol
LogP2.13
Rot. Bonds6

About 1-(2-fluorophenyl)-N-[2-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]triazole-4-carboxamide

1-(2-fluorophenyl)-N-[2-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]triazole-4-carboxamide (PubChem CID 91471687) has the molecular formula C23H21F5N6O3 and a molecular weight of 524.45 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-[2-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-[2-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]triazole-4-carboxamide
PubChem CID91471687
Molecular FormulaC23H21F5N6O3
Molecular Weight524.45 g/mol
Exact Mass524.16
IUPAC Name1-(2-fluorophenyl)-N-[2-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]triazole-4-carboxamide
SMILESO=C(NCC(=O)N1CCN(C(O)c2cc(F)ccc2C(F)(F)F)CC1)c1cn(-c2ccccc2F)nn1
InChIInChI=1S/C23H21F5N6O3/c24-14-5-6-16(23(26,27)28)15(11-14)22(37)33-9-7-32(8-10-33)20(35)12-29-21(36)18-13-34(31-30-18)19-4-2-1-3-17(19)25/h1-6,11,13,22,37H,7-10,12H2,(H,29,36)
InChIKeyWJXMAKJOXMTXNN-UHFFFAOYSA-N
XLogP2.13
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.45
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-[2-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]triazole-4-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-N-[2-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]triazole-4-carboxamide (CID 91471687) is 1-(2-fluorophenyl)-N-[2-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)-N-[2-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]triazole-4-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-N-[2-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]triazole-4-carboxamide is O=C(NCC(=O)N1CCN(C(O)c2cc(F)ccc2C(F)(F)F)CC1)c1cn(-c2ccccc2F)nn1.
What is the InChIKey of 1-(2-fluorophenyl)-N-[2-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]triazole-4-carboxamide?
The InChIKey is WJXMAKJOXMTXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N6O3/c24-14-5-6-16(23(26,27)28)15(11-14)22(37)33-9-7-32(8-10-33)20(35)12-29-21(36)18-13-34(31-30-18)19-4-2-1-3-17(19)25/h1-6,11,13,22,37H,7-10,12H2,(H,29,36).
What are the key properties of 1-(2-fluorophenyl)-N-[2-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]triazole-4-carboxamide?
1-(2-fluorophenyl)-N-[2-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]triazole-4-carboxamide has a molecular weight of 524.45 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-[2-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]triazole-4-carboxamide is sourced from PubChem (CID 91471687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).