[(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamic acid

C16H21F3N4O4 — CID 67530106

IUPAC[(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamic acid
SMILESCC(C)[C@H](NC(=O)O)C(=O)N1CCC(Oc2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C16H21F3N4O4/c1-9(2)12(22-15(25)26)13(24)23-5-3-11(4-6-23)27-14-20-7-10(8-21-14)16(17,18)19/h7-9,11-12,22H,3-6H2,1-2H3,(H,25,26)/t12-/m0/s1
InChIKeyPKFRFYJGBLBWJC-LBPRGKRZSA-N
MW390.36 g/mol
LogP2.16
Rot. Bonds5

About [(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamic acid

[(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamic acid (PubChem CID 67530106) has the molecular formula C16H21F3N4O4 and a molecular weight of 390.36 g/mol. Its IUPAC name is [(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamic acid
PubChem CID67530106
Molecular FormulaC16H21F3N4O4
Molecular Weight390.36 g/mol
Exact Mass390.15
IUPAC Name[(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamic acid
SMILESCC(C)[C@H](NC(=O)O)C(=O)N1CCC(Oc2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C16H21F3N4O4/c1-9(2)12(22-15(25)26)13(24)23-5-3-11(4-6-23)27-14-20-7-10(8-21-14)16(17,18)19/h7-9,11-12,22H,3-6H2,1-2H3,(H,25,26)/t12-/m0/s1
InChIKeyPKFRFYJGBLBWJC-LBPRGKRZSA-N
XLogP2.16
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamic acid?
The IUPAC name of [(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamic acid (CID 67530106) is [(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamic acid is CC(C)[C@H](NC(=O)O)C(=O)N1CCC(Oc2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of [(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamic acid?
The InChIKey is PKFRFYJGBLBWJC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21F3N4O4/c1-9(2)12(22-15(25)26)13(24)23-5-3-11(4-6-23)27-14-20-7-10(8-21-14)16(17,18)19/h7-9,11-12,22H,3-6H2,1-2H3,(H,25,26)/t12-/m0/s1.
What are the key properties of [(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamic acid?
[(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamic acid has a molecular weight of 390.36 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 67530106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).