(2S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]hexanoic acid

C19H28FN3O3 — CID 120615005

IUPAC(2S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C(C)N1CCN(c2ccc(F)cc2)CC1)C(=O)O
InChIInChI=1S/C19H28FN3O3/c1-3-4-5-17(19(25)26)21-18(24)14(2)22-10-12-23(13-11-22)16-8-6-15(20)7-9-16/h6-9,14,17H,3-5,10-13H2,1-2H3,(H,21,24)(H,25,26)/t14?,17-/m0/s1
InChIKeyYQCFWMURYAUVGA-JRZJBTRGSA-N
MW365.45 g/mol
LogP2.10
Rot. Bonds8

About (2S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]hexanoic acid

(2S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]hexanoic acid (PubChem CID 120615005) has the molecular formula C19H28FN3O3 and a molecular weight of 365.45 g/mol. Its IUPAC name is (2S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]hexanoic acid
PubChem CID120615005
Molecular FormulaC19H28FN3O3
Molecular Weight365.45 g/mol
Exact Mass365.21
IUPAC Name(2S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C(C)N1CCN(c2ccc(F)cc2)CC1)C(=O)O
InChIInChI=1S/C19H28FN3O3/c1-3-4-5-17(19(25)26)21-18(24)14(2)22-10-12-23(13-11-22)16-8-6-15(20)7-9-16/h6-9,14,17H,3-5,10-13H2,1-2H3,(H,21,24)(H,25,26)/t14?,17-/m0/s1
InChIKeyYQCFWMURYAUVGA-JRZJBTRGSA-N
XLogP2.10
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-3-phenylpropanoic acid
CID 119367437
N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 78698233
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 40792883
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-2-phenylacetic acid
CID 154743598
(2S)-2-[2-(4-benzylpiperidin-1-yl)propanoylamino]hexanoic acid
CID 120614792
N-(3-ethoxypropyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 134038228
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 8703867
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]propanamide
CID 134038219
N-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]propanamide
CID 46043327
3-[4-(4-fluorophenyl)piperazin-1-yl]pentanoic acid
CID 63069456
N-(cyclohexylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 4880388
(2R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-phenylpiperazin-1-yl)propanamide
CID 8688217

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]hexanoic acid (CID 120615005) is (2S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]hexanoic acid is CCCC[C@H](NC(=O)C(C)N1CCN(c2ccc(F)cc2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]hexanoic acid?
The InChIKey is YQCFWMURYAUVGA-JRZJBTRGSA-N. The full InChI is InChI=1S/C19H28FN3O3/c1-3-4-5-17(19(25)26)21-18(24)14(2)22-10-12-23(13-11-22)16-8-6-15(20)7-9-16/h6-9,14,17H,3-5,10-13H2,1-2H3,(H,21,24)(H,25,26)/t14?,17-/m0/s1.
What are the key properties of (2S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]hexanoic acid?
(2S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]hexanoic acid has a molecular weight of 365.45 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]hexanoic acid is sourced from PubChem (CID 120615005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).