[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl] carbamate

C12H14F3N3O2 — CID 118049995

IUPAC[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl] carbamate
SMILESNC(=O)OC1CCN(c2ccnc(C(F)(F)F)c2)CC1
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)10-7-8(1-4-17-10)18-5-2-9(3-6-18)20-11(16)19/h1,4,7,9H,2-3,5-6H2,(H2,16,19)
InChIKeyCYSYKWPSKCIXKD-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.16
Rot. Bonds2

About [1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl] carbamate

[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl] carbamate (PubChem CID 118049995) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is [1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl] carbamate.

Molecular Properties

Compound Name[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl] carbamate
PubChem CID118049995
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl] carbamate
SMILESNC(=O)OC1CCN(c2ccnc(C(F)(F)F)c2)CC1
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)10-7-8(1-4-17-10)18-5-2-9(3-6-18)20-11(16)19/h1,4,7,9H,2-3,5-6H2,(H2,16,19)
InChIKeyCYSYKWPSKCIXKD-UHFFFAOYSA-N
XLogP2.16
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl] carbamate?
The IUPAC name of [1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl] carbamate (CID 118049995) is [1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl] carbamate.
What is the SMILES notation for [1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl] carbamate?
The canonical SMILES for [1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl] carbamate is NC(=O)OC1CCN(c2ccnc(C(F)(F)F)c2)CC1.
What is the InChIKey of [1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl] carbamate?
The InChIKey is CYSYKWPSKCIXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c13-12(14,15)10-7-8(1-4-17-10)18-5-2-9(3-6-18)20-11(16)19/h1,4,7,9H,2-3,5-6H2,(H2,16,19).
What are the key properties of [1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl] carbamate?
[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl] carbamate has a molecular weight of 289.26 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl] carbamate is sourced from PubChem (CID 118049995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).