2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentyl]acetic acid

C11H17F3N2O3S — CID 106431507

IUPAC2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentyl]acetic acid
SMILESO=C(O)CC1(NC(=O)NCCSC(F)(F)F)CCCC1
InChIInChI=1S/C11H17F3N2O3S/c12-11(13,14)20-6-5-15-9(19)16-10(7-8(17)18)3-1-2-4-10/h1-7H2,(H,17,18)(H2,15,16,19)
InChIKeyPLJQDCISGBUXDA-UHFFFAOYSA-N
MW314.33 g/mol
LogP2.33
Rot. Bonds6

About 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentyl]acetic acid

2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentyl]acetic acid (PubChem CID 106431507) has the molecular formula C11H17F3N2O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentyl]acetic acid
PubChem CID106431507
Molecular FormulaC11H17F3N2O3S
Molecular Weight314.33 g/mol
Exact Mass314.09
IUPAC Name2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentyl]acetic acid
SMILESO=C(O)CC1(NC(=O)NCCSC(F)(F)F)CCCC1
InChIInChI=1S/C11H17F3N2O3S/c12-11(13,14)20-6-5-15-9(19)16-10(7-8(17)18)3-1-2-4-10/h1-7H2,(H,17,18)(H2,15,16,19)
InChIKeyPLJQDCISGBUXDA-UHFFFAOYSA-N
XLogP2.33
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentyl]acetic acid (CID 106431507) is 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentyl]acetic acid is O=C(O)CC1(NC(=O)NCCSC(F)(F)F)CCCC1.
What is the InChIKey of 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentyl]acetic acid?
The InChIKey is PLJQDCISGBUXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3S/c12-11(13,14)20-6-5-15-9(19)16-10(7-8(17)18)3-1-2-4-10/h1-7H2,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentyl]acetic acid?
2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentyl]acetic acid has a molecular weight of 314.33 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentyl]acetic acid is sourced from PubChem (CID 106431507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).