2-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-1-carbonyl]cyclobutane-1-carboxylic acid

C16H23F3N2O4 — CID 120976476

IUPAC2-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESCCN(CC(F)(F)F)C(=O)C1CCCN(C(=O)C2CCC2C(=O)O)C1
InChIInChI=1S/C16H23F3N2O4/c1-2-20(9-16(17,18)19)13(22)10-4-3-7-21(8-10)14(23)11-5-6-12(11)15(24)25/h10-12H,2-9H2,1H3,(H,24,25)
InChIKeyUMFZGDMKTQRXJP-UHFFFAOYSA-N
MW364.36 g/mol
LogP1.75
Rot. Bonds5

About 2-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-1-carbonyl]cyclobutane-1-carboxylic acid

2-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-1-carbonyl]cyclobutane-1-carboxylic acid (PubChem CID 120976476) has the molecular formula C16H23F3N2O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 2-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-1-carbonyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
PubChem CID120976476
Molecular FormulaC16H23F3N2O4
Molecular Weight364.36 g/mol
Exact Mass364.16
IUPAC Name2-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESCCN(CC(F)(F)F)C(=O)C1CCCN(C(=O)C2CCC2C(=O)O)C1
InChIInChI=1S/C16H23F3N2O4/c1-2-20(9-16(17,18)19)13(22)10-4-3-7-21(8-10)14(23)11-5-6-12(11)15(24)25/h10-12H,2-9H2,1H3,(H,24,25)
InChIKeyUMFZGDMKTQRXJP-UHFFFAOYSA-N
XLogP1.75
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-1-carbonyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-1-carbonyl]cyclobutane-1-carboxylic acid (CID 120976476) is 2-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-1-carbonyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-1-carbonyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-1-carbonyl]cyclobutane-1-carboxylic acid is CCN(CC(F)(F)F)C(=O)C1CCCN(C(=O)C2CCC2C(=O)O)C1.
What is the InChIKey of 2-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-1-carbonyl]cyclobutane-1-carboxylic acid?
The InChIKey is UMFZGDMKTQRXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O4/c1-2-20(9-16(17,18)19)13(22)10-4-3-7-21(8-10)14(23)11-5-6-12(11)15(24)25/h10-12H,2-9H2,1H3,(H,24,25).
What are the key properties of 2-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-1-carbonyl]cyclobutane-1-carboxylic acid?
2-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-1-carbonyl]cyclobutane-1-carboxylic acid has a molecular weight of 364.36 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-1-carbonyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120976476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).