[(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamic acid

C17H22F3N3O4 — CID 67529319

IUPAC[(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamic acid
SMILESCC(C)[C@H](NC(=O)O)C(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H22F3N3O4/c1-10(2)14(22-16(25)26)15(24)23-7-5-12(6-8-23)27-13-4-3-11(9-21-13)17(18,19)20/h3-4,9-10,12,14,22H,5-8H2,1-2H3,(H,25,26)/t14-/m0/s1
InChIKeyIURPFIFDXRQGQM-AWEZNQCLSA-N
MW389.37 g/mol
LogP2.76
Rot. Bonds5

About [(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamic acid

[(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamic acid (PubChem CID 67529319) has the molecular formula C17H22F3N3O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is [(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamic acid
PubChem CID67529319
Molecular FormulaC17H22F3N3O4
Molecular Weight389.37 g/mol
Exact Mass389.16
IUPAC Name[(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamic acid
SMILESCC(C)[C@H](NC(=O)O)C(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H22F3N3O4/c1-10(2)14(22-16(25)26)15(24)23-7-5-12(6-8-23)27-13-4-3-11(9-21-13)17(18,19)20/h3-4,9-10,12,14,22H,5-8H2,1-2H3,(H,25,26)/t14-/m0/s1
InChIKeyIURPFIFDXRQGQM-AWEZNQCLSA-N
XLogP2.76
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamic acid?
The IUPAC name of [(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamic acid (CID 67529319) is [(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamic acid is CC(C)[C@H](NC(=O)O)C(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of [(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamic acid?
The InChIKey is IURPFIFDXRQGQM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22F3N3O4/c1-10(2)14(22-16(25)26)15(24)23-7-5-12(6-8-23)27-13-4-3-11(9-21-13)17(18,19)20/h3-4,9-10,12,14,22H,5-8H2,1-2H3,(H,25,26)/t14-/m0/s1.
What are the key properties of [(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamic acid?
[(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamic acid has a molecular weight of 389.37 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 67529319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).