3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid

C13H19F3N2O3 — CID 103550006

IUPAC3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CCN(CC(F)(F)F)CC2)C1
InChIInChI=1S/C13H19F3N2O3/c14-13(15,16)8-17-3-5-18(6-4-17)11(19)9-1-2-10(7-9)12(20)21/h9-10H,1-8H2,(H,20,21)
InChIKeyNNUHETVQWFOLMS-UHFFFAOYSA-N
MW308.30 g/mol
LogP1.19
Rot. Bonds3

About 3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid

3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid (PubChem CID 103550006) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid
PubChem CID103550006
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Name3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CCN(CC(F)(F)F)CC2)C1
InChIInChI=1S/C13H19F3N2O3/c14-13(15,16)8-17-3-5-18(6-4-17)11(19)9-1-2-10(7-9)12(20)21/h9-10H,1-8H2,(H,20,21)
InChIKeyNNUHETVQWFOLMS-UHFFFAOYSA-N
XLogP1.19
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid (CID 103550006) is 3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid is O=C(O)C1CCC(C(=O)N2CCN(CC(F)(F)F)CC2)C1.
What is the InChIKey of 3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid?
The InChIKey is NNUHETVQWFOLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c14-13(15,16)8-17-3-5-18(6-4-17)11(19)9-1-2-10(7-9)12(20)21/h9-10H,1-8H2,(H,20,21).
What are the key properties of 3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid?
3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid has a molecular weight of 308.30 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103550006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).