1-[4-(aminomethyl)oxane-4-carbonyl]-N-ethyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

C17H28F3N3O3 — CID 120935512

IUPAC1-[4-(aminomethyl)oxane-4-carbonyl]-N-ethyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCCN(CC(F)(F)F)C(=O)C1CCCN(C(=O)C2(CN)CCOCC2)C1
InChIInChI=1S/C17H28F3N3O3/c1-2-22(12-17(18,19)20)14(24)13-4-3-7-23(10-13)15(25)16(11-21)5-8-26-9-6-16/h13H,2-12,21H2,1H3
InChIKeyILJUHBRIYPASHN-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.39
Rot. Bonds5

About 1-[4-(aminomethyl)oxane-4-carbonyl]-N-ethyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

1-[4-(aminomethyl)oxane-4-carbonyl]-N-ethyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 120935512) has the molecular formula C17H28F3N3O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-[4-(aminomethyl)oxane-4-carbonyl]-N-ethyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-(aminomethyl)oxane-4-carbonyl]-N-ethyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
PubChem CID120935512
Molecular FormulaC17H28F3N3O3
Molecular Weight379.42 g/mol
Exact Mass379.21
IUPAC Name1-[4-(aminomethyl)oxane-4-carbonyl]-N-ethyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCCN(CC(F)(F)F)C(=O)C1CCCN(C(=O)C2(CN)CCOCC2)C1
InChIInChI=1S/C17H28F3N3O3/c1-2-22(12-17(18,19)20)14(24)13-4-3-7-23(10-13)15(25)16(11-21)5-8-26-9-6-16/h13H,2-12,21H2,1H3
InChIKeyILJUHBRIYPASHN-UHFFFAOYSA-N
XLogP1.39
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)oxane-4-carbonyl]-N-ethyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The IUPAC name of 1-[4-(aminomethyl)oxane-4-carbonyl]-N-ethyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 120935512) is 1-[4-(aminomethyl)oxane-4-carbonyl]-N-ethyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[4-(aminomethyl)oxane-4-carbonyl]-N-ethyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[4-(aminomethyl)oxane-4-carbonyl]-N-ethyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is CCN(CC(F)(F)F)C(=O)C1CCCN(C(=O)C2(CN)CCOCC2)C1.
What is the InChIKey of 1-[4-(aminomethyl)oxane-4-carbonyl]-N-ethyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The InChIKey is ILJUHBRIYPASHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3N3O3/c1-2-22(12-17(18,19)20)14(24)13-4-3-7-23(10-13)15(25)16(11-21)5-8-26-9-6-16/h13H,2-12,21H2,1H3.
What are the key properties of 1-[4-(aminomethyl)oxane-4-carbonyl]-N-ethyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
1-[4-(aminomethyl)oxane-4-carbonyl]-N-ethyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)oxane-4-carbonyl]-N-ethyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 120935512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).