3-methyl-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]-1,2,4-oxadiazole

C13H14F3N5O — CID 94571797

IUPAC3-methyl-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]-1,2,4-oxadiazole
SMILESCc1noc([C@H]2CCCN(c3nccc(C(F)(F)F)n3)C2)n1
InChIInChI=1S/C13H14F3N5O/c1-8-18-11(22-20-8)9-3-2-6-21(7-9)12-17-5-4-10(19-12)13(14,15)16/h4-5,9H,2-3,6-7H2,1H3/t9-/m0/s1
InChIKeyMFFNOEHOJAVIFW-VIFPVBQESA-N
MW313.28 g/mol
LogP2.57
Rot. Bonds2

About 3-methyl-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]-1,2,4-oxadiazole

3-methyl-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]-1,2,4-oxadiazole (PubChem CID 94571797) has the molecular formula C13H14F3N5O and a molecular weight of 313.28 g/mol. Its IUPAC name is 3-methyl-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]-1,2,4-oxadiazole
PubChem CID94571797
Molecular FormulaC13H14F3N5O
Molecular Weight313.28 g/mol
Exact Mass313.12
IUPAC Name3-methyl-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]-1,2,4-oxadiazole
SMILESCc1noc([C@H]2CCCN(c3nccc(C(F)(F)F)n3)C2)n1
InChIInChI=1S/C13H14F3N5O/c1-8-18-11(22-20-8)9-3-2-6-21(7-9)12-17-5-4-10(19-12)13(14,15)16/h4-5,9H,2-3,6-7H2,1H3/t9-/m0/s1
InChIKeyMFFNOEHOJAVIFW-VIFPVBQESA-N
XLogP2.57
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]-1,2,4-oxadiazole (CID 94571797) is 3-methyl-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]-1,2,4-oxadiazole is Cc1noc([C@H]2CCCN(c3nccc(C(F)(F)F)n3)C2)n1.
What is the InChIKey of 3-methyl-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is MFFNOEHOJAVIFW-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14F3N5O/c1-8-18-11(22-20-8)9-3-2-6-21(7-9)12-17-5-4-10(19-12)13(14,15)16/h4-5,9H,2-3,6-7H2,1H3/t9-/m0/s1.
What are the key properties of 3-methyl-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]-1,2,4-oxadiazole?
3-methyl-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 313.28 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 94571797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).