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

C18H30F3N3O3 — CID 120935484

IUPAC1-[4-(aminomethyl)oxane-4-carbonyl]-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCCCN(CC(F)(F)F)C(=O)C1CCCN(C(=O)C2(CN)CCOCC2)C1
InChIInChI=1S/C18H30F3N3O3/c1-2-7-24(13-18(19,20)21)15(25)14-4-3-8-23(11-14)16(26)17(12-22)5-9-27-10-6-17/h14H,2-13,22H2,1H3
InChIKeyCOXHINYSWCEVMF-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.78
Rot. Bonds6

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

1-[4-(aminomethyl)oxane-4-carbonyl]-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 120935484) has the molecular formula C18H30F3N3O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-[4-(aminomethyl)oxane-4-carbonyl]-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-(aminomethyl)oxane-4-carbonyl]-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
PubChem CID120935484
Molecular FormulaC18H30F3N3O3
Molecular Weight393.45 g/mol
Exact Mass393.22
IUPAC Name1-[4-(aminomethyl)oxane-4-carbonyl]-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCCCN(CC(F)(F)F)C(=O)C1CCCN(C(=O)C2(CN)CCOCC2)C1
InChIInChI=1S/C18H30F3N3O3/c1-2-7-24(13-18(19,20)21)15(25)14-4-3-8-23(11-14)16(26)17(12-22)5-9-27-10-6-17/h14H,2-13,22H2,1H3
InChIKeyCOXHINYSWCEVMF-UHFFFAOYSA-N
XLogP1.78
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.78
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-propyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The IUPAC name of 1-[4-(aminomethyl)oxane-4-carbonyl]-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 120935484) is 1-[4-(aminomethyl)oxane-4-carbonyl]-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[4-(aminomethyl)oxane-4-carbonyl]-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[4-(aminomethyl)oxane-4-carbonyl]-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is CCCN(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-propyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The InChIKey is COXHINYSWCEVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F3N3O3/c1-2-7-24(13-18(19,20)21)15(25)14-4-3-8-23(11-14)16(26)17(12-22)5-9-27-10-6-17/h14H,2-13,22H2,1H3.
What are the key properties of 1-[4-(aminomethyl)oxane-4-carbonyl]-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
1-[4-(aminomethyl)oxane-4-carbonyl]-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 1.78, 6 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-propyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 120935484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).