2-[4-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperazin-1-yl]propanoic acid

C11H18F3N3O3S — CID 106431339

IUPAC2-[4-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)NCCSC(F)(F)F)CC1
InChIInChI=1S/C11H18F3N3O3S/c1-8(9(18)19)16-3-5-17(6-4-16)10(20)15-2-7-21-11(12,13)14/h8H,2-7H2,1H3,(H,15,20)(H,18,19)
InChIKeyQBDLBLQBJBGDLS-UHFFFAOYSA-N
MW329.34 g/mol
LogP1.04
Rot. Bonds5

About 2-[4-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperazin-1-yl]propanoic acid

2-[4-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperazin-1-yl]propanoic acid (PubChem CID 106431339) has the molecular formula C11H18F3N3O3S and a molecular weight of 329.34 g/mol. Its IUPAC name is 2-[4-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperazin-1-yl]propanoic acid
PubChem CID106431339
Molecular FormulaC11H18F3N3O3S
Molecular Weight329.34 g/mol
Exact Mass329.10
IUPAC Name2-[4-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)NCCSC(F)(F)F)CC1
InChIInChI=1S/C11H18F3N3O3S/c1-8(9(18)19)16-3-5-17(6-4-16)10(20)15-2-7-21-11(12,13)14/h8H,2-7H2,1H3,(H,15,20)(H,18,19)
InChIKeyQBDLBLQBJBGDLS-UHFFFAOYSA-N
XLogP1.04
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 55009460
2-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 55010088
(2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61607177
(2S)-4-methylsulfanyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 61607185
4-Methylsulfanyl-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 61607355
(2S)-4-methylsulfanyl-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 61607461
2-[[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61607654
4-Methylsulfanyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 61607661
2-[4-(2,2,2-Trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 62312090
(2S)-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 62970225
2-[[4-(2,2,2-Trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 62971614
2-[[4-(2,2,2-Trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid
CID 62971616

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperazin-1-yl]propanoic acid (CID 106431339) is 2-[4-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(C(=O)NCCSC(F)(F)F)CC1.
What is the InChIKey of 2-[4-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperazin-1-yl]propanoic acid?
The InChIKey is QBDLBLQBJBGDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O3S/c1-8(9(18)19)16-3-5-17(6-4-16)10(20)15-2-7-21-11(12,13)14/h8H,2-7H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 2-[4-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperazin-1-yl]propanoic acid?
2-[4-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperazin-1-yl]propanoic acid has a molecular weight of 329.34 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 106431339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).