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

C13H17F3N4O2 — CID 67364339

IUPAC2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid
SMILESO=C(O)NCCC1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H17F3N4O2/c14-13(15,16)10-2-6-17-11(19-10)20-7-3-9(4-8-20)1-5-18-12(21)22/h2,6,9,18H,1,3-5,7-8H2,(H,21,22)
InChIKeyFQQSUNUZNLDWDG-UHFFFAOYSA-N
MW318.30 g/mol
LogP2.37
Rot. Bonds4

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

2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid (PubChem CID 67364339) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid
PubChem CID67364339
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Name2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid
SMILESO=C(O)NCCC1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H17F3N4O2/c14-13(15,16)10-2-6-17-11(19-10)20-7-3-9(4-8-20)1-5-18-12(21)22/h2,6,9,18H,1,3-5,7-8H2,(H,21,22)
InChIKeyFQQSUNUZNLDWDG-UHFFFAOYSA-N
XLogP2.37
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid?
The IUPAC name of 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid (CID 67364339) is 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid?
The canonical SMILES for 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid is O=C(O)NCCC1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid?
The InChIKey is FQQSUNUZNLDWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c14-13(15,16)10-2-6-17-11(19-10)20-7-3-9(4-8-20)1-5-18-12(21)22/h2,6,9,18H,1,3-5,7-8H2,(H,21,22).
What are the key properties of 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid?
2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid has a molecular weight of 318.30 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid is sourced from PubChem (CID 67364339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).