[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]carbamic acid

C18H23F3N6O3 — CID 66661096

IUPAC[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]carbamic acid
SMILESCC(C)c1nc(CC(NC(=O)O)C2CCN(c3nccc(C(F)(F)F)n3)CC2)no1
InChIInChI=1S/C18H23F3N6O3/c1-10(2)15-25-14(26-30-15)9-12(23-17(28)29)11-4-7-27(8-5-11)16-22-6-3-13(24-16)18(19,20)21/h3,6,10-12,23H,4-5,7-9H2,1-2H3,(H,28,29)
InChIKeyGHQGIGQFVMBELA-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.10
Rot. Bonds6

About [2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]carbamic acid

[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]carbamic acid (PubChem CID 66661096) has the molecular formula C18H23F3N6O3 and a molecular weight of 428.42 g/mol. Its IUPAC name is [2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]carbamic acid.

Molecular Properties

Compound Name[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]carbamic acid
PubChem CID66661096
Molecular FormulaC18H23F3N6O3
Molecular Weight428.42 g/mol
Exact Mass428.18
IUPAC Name[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]carbamic acid
SMILESCC(C)c1nc(CC(NC(=O)O)C2CCN(c3nccc(C(F)(F)F)n3)CC2)no1
InChIInChI=1S/C18H23F3N6O3/c1-10(2)15-25-14(26-30-15)9-12(23-17(28)29)11-4-7-27(8-5-11)16-22-6-3-13(24-16)18(19,20)21/h3,6,10-12,23H,4-5,7-9H2,1-2H3,(H,28,29)
InChIKeyGHQGIGQFVMBELA-UHFFFAOYSA-N
XLogP3.10
TPSA117.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]carbamic acid?
The IUPAC name of [2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]carbamic acid (CID 66661096) is [2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]carbamic acid.
What is the SMILES notation for [2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]carbamic acid?
The canonical SMILES for [2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]carbamic acid is CC(C)c1nc(CC(NC(=O)O)C2CCN(c3nccc(C(F)(F)F)n3)CC2)no1.
What is the InChIKey of [2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]carbamic acid?
The InChIKey is GHQGIGQFVMBELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O3/c1-10(2)15-25-14(26-30-15)9-12(23-17(28)29)11-4-7-27(8-5-11)16-22-6-3-13(24-16)18(19,20)21/h3,6,10-12,23H,4-5,7-9H2,1-2H3,(H,28,29).
What are the key properties of [2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]carbamic acid?
[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]carbamic acid has a molecular weight of 428.42 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]carbamic acid is sourced from PubChem (CID 66661096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).