ethyl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamic acid

C13H17F3N4O2 — CID 67366226

IUPACethyl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamic acid
SMILESCCN(C(=O)O)C1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H17F3N4O2/c1-2-20(12(21)22)9-4-7-19(8-5-9)11-17-6-3-10(18-11)13(14,15)16/h3,6,9H,2,4-5,7-8H2,1H3,(H,21,22)
InChIKeyJLRVXVOTVGRNKQ-UHFFFAOYSA-N
MW318.30 g/mol
LogP2.46
Rot. Bonds3

About ethyl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamic acid

ethyl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamic acid (PubChem CID 67366226) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is ethyl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Nameethyl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamic acid
PubChem CID67366226
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Nameethyl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamic acid
SMILESCCN(C(=O)O)C1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H17F3N4O2/c1-2-20(12(21)22)9-4-7-19(8-5-9)11-17-6-3-10(18-11)13(14,15)16/h3,6,9H,2,4-5,7-8H2,1H3,(H,21,22)
InChIKeyJLRVXVOTVGRNKQ-UHFFFAOYSA-N
XLogP2.46
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamic acid?
The IUPAC name of ethyl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamic acid (CID 67366226) is ethyl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for ethyl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamic acid?
The canonical SMILES for ethyl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamic acid is CCN(C(=O)O)C1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of ethyl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamic acid?
The InChIKey is JLRVXVOTVGRNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c1-2-20(12(21)22)9-4-7-19(8-5-9)11-17-6-3-10(18-11)13(14,15)16/h3,6,9H,2,4-5,7-8H2,1H3,(H,21,22).
What are the key properties of ethyl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamic acid?
ethyl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamic acid has a molecular weight of 318.30 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 67366226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).