4-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

C14H20F3N3O4 — CID 122023951

IUPAC4-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CCN(CC(F)(F)F)C(=O)C2)CC1
InChIInChI=1S/C14H20F3N3O4/c15-14(16,17)8-20-6-5-19(7-11(20)21)13(24)18-10-3-1-9(2-4-10)12(22)23/h9-10H,1-8H2,(H,18,24)(H,22,23)
InChIKeySWPYACQZKMORTH-UHFFFAOYSA-N
MW351.33 g/mol
LogP1.05
Rot. Bonds3

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

4-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122023951) has the molecular formula C14H20F3N3O4 and a molecular weight of 351.33 g/mol. Its IUPAC name is 4-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122023951
Molecular FormulaC14H20F3N3O4
Molecular Weight351.33 g/mol
Exact Mass351.14
IUPAC Name4-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CCN(CC(F)(F)F)C(=O)C2)CC1
InChIInChI=1S/C14H20F3N3O4/c15-14(16,17)8-20-6-5-19(7-11(20)21)13(24)18-10-3-1-9(2-4-10)12(22)23/h9-10H,1-8H2,(H,18,24)(H,22,23)
InChIKeySWPYACQZKMORTH-UHFFFAOYSA-N
XLogP1.05
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 122023951) is 4-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)N2CCN(CC(F)(F)F)C(=O)C2)CC1.
What is the InChIKey of 4-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is SWPYACQZKMORTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O4/c15-14(16,17)8-20-6-5-19(7-11(20)21)13(24)18-10-3-1-9(2-4-10)12(22)23/h9-10H,1-8H2,(H,18,24)(H,22,23).
What are the key properties of 4-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 351.33 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122023951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).