2-[4-chloro-2-(tetrazol-1-ylmethyl)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

C23H26ClFN6O2 — CID 54059622

IUPAC2-[4-chloro-2-(tetrazol-1-ylmethyl)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1Cn1cnnn1
InChIInChI=1S/C23H26ClFN6O2/c1-16-11-31(17(2)10-29(16)12-18-3-6-21(25)7-4-18)23(32)14-33-22-8-5-20(24)9-19(22)13-30-15-26-27-28-30/h3-9,15-17H,10-14H2,1-2H3/t16-,17+/m0/s1
InChIKeyLYSVBEBRVAMPHH-DLBZAZTESA-N
MW472.95 g/mol
LogP3.01
Rot. Bonds7

About 2-[4-chloro-2-(tetrazol-1-ylmethyl)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

2-[4-chloro-2-(tetrazol-1-ylmethyl)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 54059622) has the molecular formula C23H26ClFN6O2 and a molecular weight of 472.95 g/mol. Its IUPAC name is 2-[4-chloro-2-(tetrazol-1-ylmethyl)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-2-(tetrazol-1-ylmethyl)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
PubChem CID54059622
Molecular FormulaC23H26ClFN6O2
Molecular Weight472.95 g/mol
Exact Mass472.18
IUPAC Name2-[4-chloro-2-(tetrazol-1-ylmethyl)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1Cn1cnnn1
InChIInChI=1S/C23H26ClFN6O2/c1-16-11-31(17(2)10-29(16)12-18-3-6-21(25)7-4-18)23(32)14-33-22-8-5-20(24)9-19(22)13-30-15-26-27-28-30/h3-9,15-17H,10-14H2,1-2H3/t16-,17+/m0/s1
InChIKeyLYSVBEBRVAMPHH-DLBZAZTESA-N
XLogP3.01
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(tetrazol-1-ylmethyl)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-2-(tetrazol-1-ylmethyl)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 54059622) is 2-[4-chloro-2-(tetrazol-1-ylmethyl)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-2-(tetrazol-1-ylmethyl)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-2-(tetrazol-1-ylmethyl)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1Cn1cnnn1.
What is the InChIKey of 2-[4-chloro-2-(tetrazol-1-ylmethyl)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is LYSVBEBRVAMPHH-DLBZAZTESA-N. The full InChI is InChI=1S/C23H26ClFN6O2/c1-16-11-31(17(2)10-29(16)12-18-3-6-21(25)7-4-18)23(32)14-33-22-8-5-20(24)9-19(22)13-30-15-26-27-28-30/h3-9,15-17H,10-14H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of 2-[4-chloro-2-(tetrazol-1-ylmethyl)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
2-[4-chloro-2-(tetrazol-1-ylmethyl)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 472.95 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(tetrazol-1-ylmethyl)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 54059622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).