(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid

C18H18ClFN2O2 — CID 97135003

IUPAC(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid
SMILESO=C(O)[C@H](c1ccc(F)cc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H18ClFN2O2/c19-14-3-7-16(8-4-14)21-9-11-22(12-10-21)17(18(23)24)13-1-5-15(20)6-2-13/h1-8,17H,9-12H2,(H,23,24)/t17-/m0/s1
InChIKeyIKMUCFKWEOEHOG-KRWDZBQOSA-N
MW348.81 g/mol
LogP3.43
Rot. Bonds4

About (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid

(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid (PubChem CID 97135003) has the molecular formula C18H18ClFN2O2 and a molecular weight of 348.81 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid
PubChem CID97135003
Molecular FormulaC18H18ClFN2O2
Molecular Weight348.81 g/mol
Exact Mass348.10
IUPAC Name(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid
SMILESO=C(O)[C@H](c1ccc(F)cc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H18ClFN2O2/c19-14-3-7-16(8-4-14)21-9-11-22(12-10-21)17(18(23)24)13-1-5-15(20)6-2-13/h1-8,17H,9-12H2,(H,23,24)/t17-/m0/s1
InChIKeyIKMUCFKWEOEHOG-KRWDZBQOSA-N
XLogP3.43
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid
CID 75365752
(2S)-2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135011
(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-thiophen-2-ylacetic acid
CID 86309571
2-(4-chlorophenyl)-2-(4-oxopiperidin-1-yl)acetic acid
CID 82345122
(2S)-2-(4-fluorophenyl)-2-(4-oxopiperidin-1-yl)acetic acid
CID 25418490
methyl (2S)-2-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)acetate
CID 7327391
2-[3-(2-aminoethyl)-1H-indol-5-yl]-2-[4-(4-chlorophenyl)piperazin-1-yl]acetic acid
CID 67634312
methyl 2-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)acetate bromide
CID 43831496
methyl 2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetate
CID 86879116
2-(4-fluorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetic acid
CID 82345138
(2R)-2-(2,3-dimethylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135183
[4-(4-chlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 873857

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid?
The IUPAC name of (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid (CID 97135003) is (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid.
What is the SMILES notation for (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid?
The canonical SMILES for (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid is O=C(O)[C@H](c1ccc(F)cc1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid?
The InChIKey is IKMUCFKWEOEHOG-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18ClFN2O2/c19-14-3-7-16(8-4-14)21-9-11-22(12-10-21)17(18(23)24)13-1-5-15(20)6-2-13/h1-8,17H,9-12H2,(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid?
(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid has a molecular weight of 348.81 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid is sourced from PubChem (CID 97135003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).