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

C18H23F3N6O3 — CID 66661097

IUPAC(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid
SMILESCC(C)c1nc(CN(CC2CCN(c3nccc(C(F)(F)F)n3)CC2)C(=O)O)no1
InChIInChI=1S/C18H23F3N6O3/c1-11(2)15-24-14(25-30-15)10-27(17(28)29)9-12-4-7-26(8-5-12)16-22-6-3-13(23-16)18(19,20)21/h3,6,11-12H,4-5,7-10H2,1-2H3,(H,28,29)
InChIKeyXFOUKVLONGHNLI-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.40
Rot. Bonds6

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

(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid (PubChem CID 66661097) has the molecular formula C18H23F3N6O3 and a molecular weight of 428.42 g/mol. Its IUPAC name is (5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid.

Molecular Properties

Compound Name(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid
PubChem CID66661097
Molecular FormulaC18H23F3N6O3
Molecular Weight428.42 g/mol
Exact Mass428.18
IUPAC Name(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid
SMILESCC(C)c1nc(CN(CC2CCN(c3nccc(C(F)(F)F)n3)CC2)C(=O)O)no1
InChIInChI=1S/C18H23F3N6O3/c1-11(2)15-24-14(25-30-15)10-27(17(28)29)9-12-4-7-26(8-5-12)16-22-6-3-13(23-16)18(19,20)21/h3,6,11-12H,4-5,7-10H2,1-2H3,(H,28,29)
InChIKeyXFOUKVLONGHNLI-UHFFFAOYSA-N
XLogP3.40
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid?
The IUPAC name of (5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid (CID 66661097) is (5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid.
What is the SMILES notation for (5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid?
The canonical SMILES for (5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid is CC(C)c1nc(CN(CC2CCN(c3nccc(C(F)(F)F)n3)CC2)C(=O)O)no1.
What is the InChIKey of (5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid?
The InChIKey is XFOUKVLONGHNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O3/c1-11(2)15-24-14(25-30-15)10-27(17(28)29)9-12-4-7-26(8-5-12)16-22-6-3-13(23-16)18(19,20)21/h3,6,11-12H,4-5,7-10H2,1-2H3,(H,28,29).
What are the key properties of (5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid?
(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid has a molecular weight of 428.42 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid is sourced from PubChem (CID 66661097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).