[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamic acid

C17H21F3N4O5 — CID 66969754

IUPAC[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamic acid
SMILESO=C(O)NC(CC(=O)N1CCc2c(noc2C(F)(F)F)C1)CN1CCCCC1=O
InChIInChI=1S/C17H21F3N4O5/c18-17(19,20)15-11-4-6-24(9-12(11)22-29-15)14(26)7-10(21-16(27)28)8-23-5-2-1-3-13(23)25/h10,21H,1-9H2,(H,27,28)
InChIKeyMYYNBPVNGGONOW-UHFFFAOYSA-N
MW418.37 g/mol
LogP1.62
Rot. Bonds5

About [4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamic acid

[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamic acid (PubChem CID 66969754) has the molecular formula C17H21F3N4O5 and a molecular weight of 418.37 g/mol. Its IUPAC name is [4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamic acid
PubChem CID66969754
Molecular FormulaC17H21F3N4O5
Molecular Weight418.37 g/mol
Exact Mass418.15
IUPAC Name[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamic acid
SMILESO=C(O)NC(CC(=O)N1CCc2c(noc2C(F)(F)F)C1)CN1CCCCC1=O
InChIInChI=1S/C17H21F3N4O5/c18-17(19,20)15-11-4-6-24(9-12(11)22-29-15)14(26)7-10(21-16(27)28)8-23-5-2-1-3-13(23)25/h10,21H,1-9H2,(H,27,28)
InChIKeyMYYNBPVNGGONOW-UHFFFAOYSA-N
XLogP1.62
TPSA115.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamic acid?
The IUPAC name of [4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamic acid (CID 66969754) is [4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamic acid.
What is the SMILES notation for [4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamic acid?
The canonical SMILES for [4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamic acid is O=C(O)NC(CC(=O)N1CCc2c(noc2C(F)(F)F)C1)CN1CCCCC1=O.
What is the InChIKey of [4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamic acid?
The InChIKey is MYYNBPVNGGONOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O5/c18-17(19,20)15-11-4-6-24(9-12(11)22-29-15)14(26)7-10(21-16(27)28)8-23-5-2-1-3-13(23)25/h10,21H,1-9H2,(H,27,28).
What are the key properties of [4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamic acid?
[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamic acid has a molecular weight of 418.37 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 66969754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).