[4-[[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl] hydrogen carbonate

C14H19F3N4O3 — CID 140513825

IUPAC[4-[[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl] hydrogen carbonate
SMILESNCc1ccc(C(F)(F)F)nc1NCC1CCN(OC(=O)O)CC1
InChIInChI=1S/C14H19F3N4O3/c15-14(16,17)11-2-1-10(7-18)12(20-11)19-8-9-3-5-21(6-4-9)24-13(22)23/h1-2,9H,3-8,18H2,(H,19,20)(H,22,23)
InChIKeyXWJNBPJBHOFCTH-UHFFFAOYSA-N
MW348.33 g/mol
LogP2.29
Rot. Bonds5

About [4-[[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl] hydrogen carbonate

[4-[[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl] hydrogen carbonate (PubChem CID 140513825) has the molecular formula C14H19F3N4O3 and a molecular weight of 348.33 g/mol. Its IUPAC name is [4-[[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl] hydrogen carbonate
PubChem CID140513825
Molecular FormulaC14H19F3N4O3
Molecular Weight348.33 g/mol
Exact Mass348.14
IUPAC Name[4-[[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl] hydrogen carbonate
SMILESNCc1ccc(C(F)(F)F)nc1NCC1CCN(OC(=O)O)CC1
InChIInChI=1S/C14H19F3N4O3/c15-14(16,17)11-2-1-10(7-18)12(20-11)19-8-9-3-5-21(6-4-9)24-13(22)23/h1-2,9H,3-8,18H2,(H,19,20)(H,22,23)
InChIKeyXWJNBPJBHOFCTH-UHFFFAOYSA-N
XLogP2.29
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl] hydrogen carbonate?
The IUPAC name of [4-[[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl] hydrogen carbonate (CID 140513825) is [4-[[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl] hydrogen carbonate.
What is the SMILES notation for [4-[[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl] hydrogen carbonate?
The canonical SMILES for [4-[[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl] hydrogen carbonate is NCc1ccc(C(F)(F)F)nc1NCC1CCN(OC(=O)O)CC1.
What is the InChIKey of [4-[[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl] hydrogen carbonate?
The InChIKey is XWJNBPJBHOFCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O3/c15-14(16,17)11-2-1-10(7-18)12(20-11)19-8-9-3-5-21(6-4-9)24-13(22)23/h1-2,9H,3-8,18H2,(H,19,20)(H,22,23).
What are the key properties of [4-[[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl] hydrogen carbonate?
[4-[[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl] hydrogen carbonate has a molecular weight of 348.33 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl] hydrogen carbonate is sourced from PubChem (CID 140513825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).