[3-bromo-5-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone

C21H20BrF3N4O3 — CID 155192373

IUPAC[3-bromo-5-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
SMILESCc1ccc2oc(N3CCN(C(=O)c4cc(Br)cc(OCCC(F)(F)F)c4)CC3)nc2n1
InChIInChI=1S/C21H20BrF3N4O3/c1-13-2-3-17-18(26-13)27-20(32-17)29-7-5-28(6-8-29)19(30)14-10-15(22)12-16(11-14)31-9-4-21(23,24)25/h2-3,10-12H,4-9H2,1H3
InChIKeyVRWUEMSKUPPVAJ-UHFFFAOYSA-N
MW513.31 g/mol
LogP4.59
Rot. Bonds5

About [3-bromo-5-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone

[3-bromo-5-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone (PubChem CID 155192373) has the molecular formula C21H20BrF3N4O3 and a molecular weight of 513.31 g/mol. Its IUPAC name is [3-bromo-5-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-bromo-5-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
PubChem CID155192373
Molecular FormulaC21H20BrF3N4O3
Molecular Weight513.31 g/mol
Exact Mass512.07
IUPAC Name[3-bromo-5-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
SMILESCc1ccc2oc(N3CCN(C(=O)c4cc(Br)cc(OCCC(F)(F)F)c4)CC3)nc2n1
InChIInChI=1S/C21H20BrF3N4O3/c1-13-2-3-17-18(26-13)27-20(32-17)29-7-5-28(6-8-29)19(30)14-10-15(22)12-16(11-14)31-9-4-21(23,24)25/h2-3,10-12H,4-9H2,1H3
InChIKeyVRWUEMSKUPPVAJ-UHFFFAOYSA-N
XLogP4.59
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.31
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-bromo-5-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [3-bromo-5-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone (CID 155192373) is [3-bromo-5-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-bromo-5-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [3-bromo-5-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone is Cc1ccc2oc(N3CCN(C(=O)c4cc(Br)cc(OCCC(F)(F)F)c4)CC3)nc2n1.
What is the InChIKey of [3-bromo-5-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone?
The InChIKey is VRWUEMSKUPPVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF3N4O3/c1-13-2-3-17-18(26-13)27-20(32-17)29-7-5-28(6-8-29)19(30)14-10-15(22)12-16(11-14)31-9-4-21(23,24)25/h2-3,10-12H,4-9H2,1H3.
What are the key properties of [3-bromo-5-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone?
[3-bromo-5-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone has a molecular weight of 513.31 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 155192373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).