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

C14H17F3N6O — CID 95303515

IUPACN-[(3S)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nc(CN2CCC[C@H](Nc3nccc(C(F)(F)F)n3)C2)no1
InChIInChI=1S/C14H17F3N6O/c1-9-19-12(22-24-9)8-23-6-2-3-10(7-23)20-13-18-5-4-11(21-13)14(15,16)17/h4-5,10H,2-3,6-8H2,1H3,(H,18,20,21)/t10-/m0/s1
InChIKeyJVALEIASIBXGEK-JTQLQIEISA-N
MW342.33 g/mol
LogP2.26
Rot. Bonds4

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

N-[(3S)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 95303515) has the molecular formula C14H17F3N6O and a molecular weight of 342.33 g/mol. Its IUPAC name is N-[(3S)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3S)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID95303515
Molecular FormulaC14H17F3N6O
Molecular Weight342.33 g/mol
Exact Mass342.14
IUPAC NameN-[(3S)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nc(CN2CCC[C@H](Nc3nccc(C(F)(F)F)n3)C2)no1
InChIInChI=1S/C14H17F3N6O/c1-9-19-12(22-24-9)8-23-6-2-3-10(7-23)20-13-18-5-4-11(21-13)14(15,16)17/h4-5,10H,2-3,6-8H2,1H3,(H,18,20,21)/t10-/m0/s1
InChIKeyJVALEIASIBXGEK-JTQLQIEISA-N
XLogP2.26
TPSA79.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(3S)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 95303515) is N-[(3S)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3S)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(3S)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine is Cc1nc(CN2CCC[C@H](Nc3nccc(C(F)(F)F)n3)C2)no1.
What is the InChIKey of N-[(3S)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is JVALEIASIBXGEK-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17F3N6O/c1-9-19-12(22-24-9)8-23-6-2-3-10(7-23)20-13-18-5-4-11(21-13)14(15,16)17/h4-5,10H,2-3,6-8H2,1H3,(H,18,20,21)/t10-/m0/s1.
What are the key properties of N-[(3S)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[(3S)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 342.33 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 95303515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).