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

C13H17F3N4O3 — CID 67364966

IUPAC2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid
SMILESO=C(O)NCCC1(O)CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H17F3N4O3/c14-13(15,16)9-1-5-17-10(19-9)20-7-3-12(23,4-8-20)2-6-18-11(21)22/h1,5,18,23H,2-4,6-8H2,(H,21,22)
InChIKeyMODXYNFYLDKWBF-UHFFFAOYSA-N
MW334.30 g/mol
LogP1.48
Rot. Bonds4

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

2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid (PubChem CID 67364966) has the molecular formula C13H17F3N4O3 and a molecular weight of 334.30 g/mol. Its IUPAC name is 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid
PubChem CID67364966
Molecular FormulaC13H17F3N4O3
Molecular Weight334.30 g/mol
Exact Mass334.13
IUPAC Name2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid
SMILESO=C(O)NCCC1(O)CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H17F3N4O3/c14-13(15,16)9-1-5-17-10(19-9)20-7-3-12(23,4-8-20)2-6-18-11(21)22/h1,5,18,23H,2-4,6-8H2,(H,21,22)
InChIKeyMODXYNFYLDKWBF-UHFFFAOYSA-N
XLogP1.48
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid?
The IUPAC name of 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid (CID 67364966) is 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid?
The canonical SMILES for 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid is O=C(O)NCCC1(O)CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid?
The InChIKey is MODXYNFYLDKWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O3/c14-13(15,16)9-1-5-17-10(19-9)20-7-3-12(23,4-8-20)2-6-18-11(21)22/h1,5,18,23H,2-4,6-8H2,(H,21,22).
What are the key properties of 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid?
2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid has a molecular weight of 334.30 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid is sourced from PubChem (CID 67364966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).