(2S)-2-amino-3-methyl-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one;hydrochloride

C15H22ClF3N4O2 — CID 67530327

IUPAC(2S)-2-amino-3-methyl-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one;hydrochloride
SMILESCC(C)[C@H](N)C(=O)N1CCC(Oc2ncc(C(F)(F)F)cn2)CC1.Cl
InChIInChI=1S/C15H21F3N4O2.ClH/c1-9(2)12(19)13(23)22-5-3-11(4-6-22)24-14-20-7-10(8-21-14)15(16,17)18;/h7-9,11-12H,3-6,19H2,1-2H3;1H/t12-;/m0./s1
InChIKeyMKZDFNDHVLXGJO-YDALLXLXSA-N
MW382.81 g/mol
LogP2.27
Rot. Bonds4

About (2S)-2-amino-3-methyl-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one;hydrochloride

(2S)-2-amino-3-methyl-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one;hydrochloride (PubChem CID 67530327) has the molecular formula C15H22ClF3N4O2 and a molecular weight of 382.81 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one;hydrochloride
PubChem CID67530327
Molecular FormulaC15H22ClF3N4O2
Molecular Weight382.81 g/mol
Exact Mass382.14
IUPAC Name(2S)-2-amino-3-methyl-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one;hydrochloride
SMILESCC(C)[C@H](N)C(=O)N1CCC(Oc2ncc(C(F)(F)F)cn2)CC1.Cl
InChIInChI=1S/C15H21F3N4O2.ClH/c1-9(2)12(19)13(23)22-5-3-11(4-6-22)24-14-20-7-10(8-21-14)15(16,17)18;/h7-9,11-12H,3-6,19H2,1-2H3;1H/t12-;/m0./s1
InChIKeyMKZDFNDHVLXGJO-YDALLXLXSA-N
XLogP2.27
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-3-methyl-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one;hydrochloride (CID 67530327) is (2S)-2-amino-3-methyl-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-methyl-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-methyl-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one;hydrochloride is CC(C)[C@H](N)C(=O)N1CCC(Oc2ncc(C(F)(F)F)cn2)CC1.Cl.
What is the InChIKey of (2S)-2-amino-3-methyl-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is MKZDFNDHVLXGJO-YDALLXLXSA-N. The full InChI is InChI=1S/C15H21F3N4O2.ClH/c1-9(2)12(19)13(23)22-5-3-11(4-6-22)24-14-20-7-10(8-21-14)15(16,17)18;/h7-9,11-12H,3-6,19H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-3-methyl-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one;hydrochloride?
(2S)-2-amino-3-methyl-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 382.81 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 67530327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).