4-(aminomethyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]oxane-4-carboxamide

C16H28F3N3O2 — CID 120942708

IUPAC4-(aminomethyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]oxane-4-carboxamide
SMILESNCC1(C(=O)NCCC2CCN(CC(F)(F)F)CC2)CCOCC1
InChIInChI=1S/C16H28F3N3O2/c17-16(18,19)12-22-7-2-13(3-8-22)1-6-21-14(23)15(11-20)4-9-24-10-5-15/h13H,1-12,20H2,(H,21,23)
InChIKeyHVXWBHNFKQZGFF-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.52
Rot. Bonds6

About 4-(aminomethyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]oxane-4-carboxamide

4-(aminomethyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]oxane-4-carboxamide (PubChem CID 120942708) has the molecular formula C16H28F3N3O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]oxane-4-carboxamide
PubChem CID120942708
Molecular FormulaC16H28F3N3O2
Molecular Weight351.41 g/mol
Exact Mass351.21
IUPAC Name4-(aminomethyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]oxane-4-carboxamide
SMILESNCC1(C(=O)NCCC2CCN(CC(F)(F)F)CC2)CCOCC1
InChIInChI=1S/C16H28F3N3O2/c17-16(18,19)12-22-7-2-13(3-8-22)1-6-21-14(23)15(11-20)4-9-24-10-5-15/h13H,1-12,20H2,(H,21,23)
InChIKeyHVXWBHNFKQZGFF-UHFFFAOYSA-N
XLogP1.52
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]oxane-4-carboxamide (CID 120942708) is 4-(aminomethyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]oxane-4-carboxamide is NCC1(C(=O)NCCC2CCN(CC(F)(F)F)CC2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]oxane-4-carboxamide?
The InChIKey is HVXWBHNFKQZGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3N3O2/c17-16(18,19)12-22-7-2-13(3-8-22)1-6-21-14(23)15(11-20)4-9-24-10-5-15/h13H,1-12,20H2,(H,21,23).
What are the key properties of 4-(aminomethyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]oxane-4-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]oxane-4-carboxamide is sourced from PubChem (CID 120942708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).