2-(4-chlorophenoxy)-1-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2-methyl-5-(1,2,4-triazol-1-ylmethyl)piperazin-1-yl]ethanone

C23H25ClFN5O2 — CID 11167022

IUPAC2-(4-chlorophenoxy)-1-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2-methyl-5-(1,2,4-triazol-1-ylmethyl)piperazin-1-yl]ethanone
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](Cn2cncn2)CN1C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C23H25ClFN5O2/c1-17-10-28(11-18-2-6-20(25)7-3-18)21(12-29-16-26-15-27-29)13-30(17)23(31)14-32-22-8-4-19(24)5-9-22/h2-9,15-17,21H,10-14H2,1H3/t17-,21+/m1/s1
InChIKeyJZSWMZLRVSDUDU-UTKZUKDTSA-N
MW457.94 g/mol
LogP3.25
Rot. Bonds7

About 2-(4-chlorophenoxy)-1-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2-methyl-5-(1,2,4-triazol-1-ylmethyl)piperazin-1-yl]ethanone

2-(4-chlorophenoxy)-1-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2-methyl-5-(1,2,4-triazol-1-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 11167022) has the molecular formula C23H25ClFN5O2 and a molecular weight of 457.94 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2-methyl-5-(1,2,4-triazol-1-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2-methyl-5-(1,2,4-triazol-1-ylmethyl)piperazin-1-yl]ethanone
PubChem CID11167022
Molecular FormulaC23H25ClFN5O2
Molecular Weight457.94 g/mol
Exact Mass457.17
IUPAC Name2-(4-chlorophenoxy)-1-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2-methyl-5-(1,2,4-triazol-1-ylmethyl)piperazin-1-yl]ethanone
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](Cn2cncn2)CN1C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C23H25ClFN5O2/c1-17-10-28(11-18-2-6-20(25)7-3-18)21(12-29-16-26-15-27-29)13-30(17)23(31)14-32-22-8-4-19(24)5-9-22/h2-9,15-17,21H,10-14H2,1H3/t17-,21+/m1/s1
InChIKeyJZSWMZLRVSDUDU-UTKZUKDTSA-N
XLogP3.25
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2-methyl-5-(1,2,4-triazol-1-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2-methyl-5-(1,2,4-triazol-1-ylmethyl)piperazin-1-yl]ethanone (CID 11167022) is 2-(4-chlorophenoxy)-1-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2-methyl-5-(1,2,4-triazol-1-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2-methyl-5-(1,2,4-triazol-1-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2-methyl-5-(1,2,4-triazol-1-ylmethyl)piperazin-1-yl]ethanone is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](Cn2cncn2)CN1C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2-methyl-5-(1,2,4-triazol-1-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is JZSWMZLRVSDUDU-UTKZUKDTSA-N. The full InChI is InChI=1S/C23H25ClFN5O2/c1-17-10-28(11-18-2-6-20(25)7-3-18)21(12-29-16-26-15-27-29)13-30(17)23(31)14-32-22-8-4-19(24)5-9-22/h2-9,15-17,21H,10-14H2,1H3/t17-,21+/m1/s1.
What are the key properties of 2-(4-chlorophenoxy)-1-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2-methyl-5-(1,2,4-triazol-1-ylmethyl)piperazin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2-methyl-5-(1,2,4-triazol-1-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 457.94 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2-methyl-5-(1,2,4-triazol-1-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 11167022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).