(2S)-3-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid

C21H22F3N3O3 — CID 2009125

IUPAC(2S)-3-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H22F3N3O3/c22-21(23,24)16-7-4-8-17(14-16)26-9-11-27(12-10-26)20(30)25-18(19(28)29)13-15-5-2-1-3-6-15/h1-8,14,18H,9-13H2,(H,25,30)(H,28,29)/t18-/m0/s1
InChIKeyPCEPHLOWQYNIIO-SFHVURJKSA-N
MW421.42 g/mol
LogP3.23
Rot. Bonds5

About (2S)-3-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid

(2S)-3-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid (PubChem CID 2009125) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid
PubChem CID2009125
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name(2S)-3-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H22F3N3O3/c22-21(23,24)16-7-4-8-17(14-16)26-9-11-27(12-10-26)20(30)25-18(19(28)29)13-15-5-2-1-3-6-15/h1-8,14,18H,9-13H2,(H,25,30)(H,28,29)/t18-/m0/s1
InChIKeyPCEPHLOWQYNIIO-SFHVURJKSA-N
XLogP3.23
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid (CID 2009125) is (2S)-3-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid is O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2S)-3-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid?
The InChIKey is PCEPHLOWQYNIIO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c22-21(23,24)16-7-4-8-17(14-16)26-9-11-27(12-10-26)20(30)25-18(19(28)29)13-15-5-2-1-3-6-15/h1-8,14,18H,9-13H2,(H,25,30)(H,28,29)/t18-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid?
(2S)-3-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid has a molecular weight of 421.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 2009125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).