3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

C20H21F3N4O2 — CID 3077455

IUPAC3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESO=c1oc2cccnc2n1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H21F3N4O2/c21-20(22,23)15-4-1-5-16(14-15)26-12-10-25(11-13-26)8-3-9-27-18-17(29-19(27)28)6-2-7-24-18/h1-2,4-7,14H,3,8-13H2
InChIKeySQFBOHNTWAUCHN-UHFFFAOYSA-N
MW406.41 g/mol
LogP3.22
Rot. Bonds5

About 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 3077455) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID3077455
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESO=c1oc2cccnc2n1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H21F3N4O2/c21-20(22,23)15-4-1-5-16(14-15)26-12-10-25(11-13-26)8-3-9-27-18-17(29-19(27)28)6-2-7-24-18/h1-2,4-7,14H,3,8-13H2
InChIKeySQFBOHNTWAUCHN-UHFFFAOYSA-N
XLogP3.22
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 3077455) is 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is O=c1oc2cccnc2n1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is SQFBOHNTWAUCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c21-20(22,23)15-4-1-5-16(14-15)26-12-10-25(11-13-26)8-3-9-27-18-17(29-19(27)28)6-2-7-24-18/h1-2,4-7,14H,3,8-13H2.
What are the key properties of 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 406.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 3077455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).