(2S)-2-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)acetic acid

C20H23FN2O2 — CID 97135036

IUPAC(2S)-2-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)acetic acid
SMILESCc1ccc(N2CCN([C@H](C(=O)O)c3cccc(F)c3)CC2)cc1C
InChIInChI=1S/C20H23FN2O2/c1-14-6-7-18(12-15(14)2)22-8-10-23(11-9-22)19(20(24)25)16-4-3-5-17(21)13-16/h3-7,12-13,19H,8-11H2,1-2H3,(H,24,25)/t19-/m0/s1
InChIKeyBNXPVJYZHPBCPB-IBGZPJMESA-N
MW342.41 g/mol
LogP3.39
Rot. Bonds4

About (2S)-2-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)acetic acid

(2S)-2-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)acetic acid (PubChem CID 97135036) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is (2S)-2-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)acetic acid
PubChem CID97135036
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name(2S)-2-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)acetic acid
SMILESCc1ccc(N2CCN([C@H](C(=O)O)c3cccc(F)c3)CC2)cc1C
InChIInChI=1S/C20H23FN2O2/c1-14-6-7-18(12-15(14)2)22-8-10-23(11-9-22)19(20(24)25)16-4-3-5-17(21)13-16/h3-7,12-13,19H,8-11H2,1-2H3,(H,24,25)/t19-/m0/s1
InChIKeyBNXPVJYZHPBCPB-IBGZPJMESA-N
XLogP3.39
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135011
(2R)-2-(2,3-dimethylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135183
4-(3,4-dimethylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 113111648
1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113075538
(2S)-2-[[(2S)-2-(3-fluorophenyl)-2-morpholin-4-ylacetyl]-methylamino]propanoic acid
CID 125134200
(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid
CID 97135003
2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid
CID 75365752
N-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-phenylacetamide
CID 55471163
2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-2-thiophen-3-ylacetic acid
CID 167743043
methyl 2-(3-fluorophenyl)-2-morpholin-4-ylacetate
CID 116860419
(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-thiophen-2-ylacetic acid
CID 86309571
(2S)-2-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 97200415

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)acetic acid?
The IUPAC name of (2S)-2-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)acetic acid (CID 97135036) is (2S)-2-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)acetic acid.
What is the SMILES notation for (2S)-2-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)acetic acid?
The canonical SMILES for (2S)-2-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)acetic acid is Cc1ccc(N2CCN([C@H](C(=O)O)c3cccc(F)c3)CC2)cc1C.
What is the InChIKey of (2S)-2-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)acetic acid?
The InChIKey is BNXPVJYZHPBCPB-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23FN2O2/c1-14-6-7-18(12-15(14)2)22-8-10-23(11-9-22)19(20(24)25)16-4-3-5-17(21)13-16/h3-7,12-13,19H,8-11H2,1-2H3,(H,24,25)/t19-/m0/s1.
What are the key properties of (2S)-2-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)acetic acid?
(2S)-2-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)acetic acid has a molecular weight of 342.41 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)acetic acid is sourced from PubChem (CID 97135036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).