(2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one;dihydrochloride

C16H24Cl2F3N3O2 — CID 67530658

IUPAC(2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one;dihydrochloride
SMILESCC(C)[C@H](N)C(=O)N1CCC(Oc2ccncc2C(F)(F)F)CC1.Cl.Cl
InChIInChI=1S/C16H22F3N3O2.2ClH/c1-10(2)14(20)15(23)22-7-4-11(5-8-22)24-13-3-6-21-9-12(13)16(17,18)19;;/h3,6,9-11,14H,4-5,7-8,20H2,1-2H3;2*1H/t14-;;/m0../s1
InChIKeyNVPWDYGGNVFRIW-UTLKBRERSA-N
MW418.29 g/mol
LogP3.30
Rot. Bonds4

About (2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one;dihydrochloride

(2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one;dihydrochloride (PubChem CID 67530658) has the molecular formula C16H24Cl2F3N3O2 and a molecular weight of 418.29 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one;dihydrochloride
PubChem CID67530658
Molecular FormulaC16H24Cl2F3N3O2
Molecular Weight418.29 g/mol
Exact Mass417.12
IUPAC Name(2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one;dihydrochloride
SMILESCC(C)[C@H](N)C(=O)N1CCC(Oc2ccncc2C(F)(F)F)CC1.Cl.Cl
InChIInChI=1S/C16H22F3N3O2.2ClH/c1-10(2)14(20)15(23)22-7-4-11(5-8-22)24-13-3-6-21-9-12(13)16(17,18)19;;/h3,6,9-11,14H,4-5,7-8,20H2,1-2H3;2*1H/t14-;;/m0../s1
InChIKeyNVPWDYGGNVFRIW-UTLKBRERSA-N
XLogP3.30
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one;dihydrochloride (CID 67530658) is (2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one;dihydrochloride is CC(C)[C@H](N)C(=O)N1CCC(Oc2ccncc2C(F)(F)F)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is NVPWDYGGNVFRIW-UTLKBRERSA-N. The full InChI is InChI=1S/C16H22F3N3O2.2ClH/c1-10(2)14(20)15(23)22-7-4-11(5-8-22)24-13-3-6-21-9-12(13)16(17,18)19;;/h3,6,9-11,14H,4-5,7-8,20H2,1-2H3;2*1H/t14-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one;dihydrochloride?
(2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 418.29 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 67530658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).