2-[(3R)-3-benzhydryl-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]acetic acid;dihydrochloride

C26H29Cl2FN2O2 — CID 68931918

IUPAC2-[(3R)-3-benzhydryl-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]acetic acid;dihydrochloride
SMILESCC1[C@@H](C(c2ccccc2)c2ccccc2)N(c2ccc(F)cc2)CCN1CC(=O)O.Cl.Cl
InChIInChI=1S/C26H27FN2O2.2ClH/c1-19-26(25(20-8-4-2-5-9-20)21-10-6-3-7-11-21)29(17-16-28(19)18-24(30)31)23-14-12-22(27)13-15-23;;/h2-15,19,25-26H,16-18H2,1H3,(H,30,31);2*1H/t19?,26-;;/m0../s1
InChIKeySDOWTRNWCXLPAQ-WGGJHFQVSA-N
MW491.43 g/mol
LogP5.47
Rot. Bonds6

About 2-[(3R)-3-benzhydryl-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]acetic acid;dihydrochloride

2-[(3R)-3-benzhydryl-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]acetic acid;dihydrochloride (PubChem CID 68931918) has the molecular formula C26H29Cl2FN2O2 and a molecular weight of 491.43 g/mol. Its IUPAC name is 2-[(3R)-3-benzhydryl-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[(3R)-3-benzhydryl-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]acetic acid;dihydrochloride
PubChem CID68931918
Molecular FormulaC26H29Cl2FN2O2
Molecular Weight491.43 g/mol
Exact Mass490.16
IUPAC Name2-[(3R)-3-benzhydryl-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]acetic acid;dihydrochloride
SMILESCC1[C@@H](C(c2ccccc2)c2ccccc2)N(c2ccc(F)cc2)CCN1CC(=O)O.Cl.Cl
InChIInChI=1S/C26H27FN2O2.2ClH/c1-19-26(25(20-8-4-2-5-9-20)21-10-6-3-7-11-21)29(17-16-28(19)18-24(30)31)23-14-12-22(27)13-15-23;;/h2-15,19,25-26H,16-18H2,1H3,(H,30,31);2*1H/t19?,26-;;/m0../s1
InChIKeySDOWTRNWCXLPAQ-WGGJHFQVSA-N
XLogP5.47
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.43
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-benzhydryl-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]acetic acid;dihydrochloride?
The IUPAC name of 2-[(3R)-3-benzhydryl-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]acetic acid;dihydrochloride (CID 68931918) is 2-[(3R)-3-benzhydryl-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[(3R)-3-benzhydryl-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]acetic acid;dihydrochloride?
The canonical SMILES for 2-[(3R)-3-benzhydryl-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]acetic acid;dihydrochloride is CC1[C@@H](C(c2ccccc2)c2ccccc2)N(c2ccc(F)cc2)CCN1CC(=O)O.Cl.Cl.
What is the InChIKey of 2-[(3R)-3-benzhydryl-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]acetic acid;dihydrochloride?
The InChIKey is SDOWTRNWCXLPAQ-WGGJHFQVSA-N. The full InChI is InChI=1S/C26H27FN2O2.2ClH/c1-19-26(25(20-8-4-2-5-9-20)21-10-6-3-7-11-21)29(17-16-28(19)18-24(30)31)23-14-12-22(27)13-15-23;;/h2-15,19,25-26H,16-18H2,1H3,(H,30,31);2*1H/t19?,26-;;/m0../s1.
What are the key properties of 2-[(3R)-3-benzhydryl-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]acetic acid;dihydrochloride?
2-[(3R)-3-benzhydryl-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]acetic acid;dihydrochloride has a molecular weight of 491.43 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-benzhydryl-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]acetic acid;dihydrochloride is sourced from PubChem (CID 68931918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).