4-[[(3R,5S)-4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid

C22H24ClF3N2O2 — CID 135259865

IUPAC4-[[(3R,5S)-4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
SMILESC[C@@H]1CN(Cc2ccc(C(=O)O)cc2)C[C@H](C)N1Cc1cccc(Cl)c1C(F)(F)F
InChIInChI=1S/C22H24ClF3N2O2/c1-14-10-27(12-16-6-8-17(9-7-16)21(29)30)11-15(2)28(14)13-18-4-3-5-19(23)20(18)22(24,25)26/h3-9,14-15H,10-13H2,1-2H3,(H,29,30)/t14-,15+
InChIKeyMDHWWKISYKDQCJ-GASCZTMLSA-N
MW440.89 g/mol
LogP5.15
Rot. Bonds5

About 4-[[(3R,5S)-4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid

4-[[(3R,5S)-4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid (PubChem CID 135259865) has the molecular formula C22H24ClF3N2O2 and a molecular weight of 440.89 g/mol. Its IUPAC name is 4-[[(3R,5S)-4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R,5S)-4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
PubChem CID135259865
Molecular FormulaC22H24ClF3N2O2
Molecular Weight440.89 g/mol
Exact Mass440.15
IUPAC Name4-[[(3R,5S)-4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
SMILESC[C@@H]1CN(Cc2ccc(C(=O)O)cc2)C[C@H](C)N1Cc1cccc(Cl)c1C(F)(F)F
InChIInChI=1S/C22H24ClF3N2O2/c1-14-10-27(12-16-6-8-17(9-7-16)21(29)30)11-15(2)28(14)13-18-4-3-5-19(23)20(18)22(24,25)26/h3-9,14-15H,10-13H2,1-2H3,(H,29,30)/t14-,15+
InChIKeyMDHWWKISYKDQCJ-GASCZTMLSA-N
XLogP5.15
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.89
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5S)-4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3R,5S)-4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid (CID 135259865) is 4-[[(3R,5S)-4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3R,5S)-4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3R,5S)-4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid is C[C@@H]1CN(Cc2ccc(C(=O)O)cc2)C[C@H](C)N1Cc1cccc(Cl)c1C(F)(F)F.
What is the InChIKey of 4-[[(3R,5S)-4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid?
The InChIKey is MDHWWKISYKDQCJ-GASCZTMLSA-N. The full InChI is InChI=1S/C22H24ClF3N2O2/c1-14-10-27(12-16-6-8-17(9-7-16)21(29)30)11-15(2)28(14)13-18-4-3-5-19(23)20(18)22(24,25)26/h3-9,14-15H,10-13H2,1-2H3,(H,29,30)/t14-,15+.
What are the key properties of 4-[[(3R,5S)-4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid?
4-[[(3R,5S)-4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid has a molecular weight of 440.89 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,5S)-4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 135259865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).