4-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-4-carboxylic acid

C13H21F3N2O3 — CID 63124625

IUPAC4-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-4-carboxylic acid
SMILESCCCN(CC(F)(F)F)C(=O)N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C13H21F3N2O3/c1-3-6-18(9-13(14,15)16)11(21)17-7-4-12(2,5-8-17)10(19)20/h3-9H2,1-2H3,(H,19,20)
InChIKeyFWRFLHCCSWRNQQ-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.57
Rot. Bonds4

About 4-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-4-carboxylic acid

4-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-4-carboxylic acid (PubChem CID 63124625) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 4-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-4-carboxylic acid
PubChem CID63124625
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name4-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-4-carboxylic acid
SMILESCCCN(CC(F)(F)F)C(=O)N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C13H21F3N2O3/c1-3-6-18(9-13(14,15)16)11(21)17-7-4-12(2,5-8-17)10(19)20/h3-9H2,1-2H3,(H,19,20)
InChIKeyFWRFLHCCSWRNQQ-UHFFFAOYSA-N
XLogP2.57
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-4-carboxylic acid (CID 63124625) is 4-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-4-carboxylic acid is CCCN(CC(F)(F)F)C(=O)N1CCC(C)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is FWRFLHCCSWRNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-3-6-18(9-13(14,15)16)11(21)17-7-4-12(2,5-8-17)10(19)20/h3-9H2,1-2H3,(H,19,20).
What are the key properties of 4-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-4-carboxylic acid?
4-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 310.32 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 63124625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).