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

C23H22BrF3N4O3 — CID 155192929

IUPAC[3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
SMILESCc1ccc2oc(N3CCN(C(=O)c4cc(Br)cc(OCC5(C(F)(F)F)CC5)c4)CC3)nc2n1
InChIInChI=1S/C23H22BrF3N4O3/c1-14-2-3-18-19(28-14)29-21(34-18)31-8-6-30(7-9-31)20(32)15-10-16(24)12-17(11-15)33-13-22(4-5-22)23(25,26)27/h2-3,10-12H,4-9,13H2,1H3
InChIKeyOANLIZXEPAMEHH-UHFFFAOYSA-N
MW539.35 g/mol
LogP4.98
Rot. Bonds5

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

[3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone (PubChem CID 155192929) has the molecular formula C23H22BrF3N4O3 and a molecular weight of 539.35 g/mol. Its IUPAC name is [3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
PubChem CID155192929
Molecular FormulaC23H22BrF3N4O3
Molecular Weight539.35 g/mol
Exact Mass538.08
IUPAC Name[3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
SMILESCc1ccc2oc(N3CCN(C(=O)c4cc(Br)cc(OCC5(C(F)(F)F)CC5)c4)CC3)nc2n1
InChIInChI=1S/C23H22BrF3N4O3/c1-14-2-3-18-19(28-14)29-21(34-18)31-8-6-30(7-9-31)20(32)15-10-16(24)12-17(11-15)33-13-22(4-5-22)23(25,26)27/h2-3,10-12H,4-9,13H2,1H3
InChIKeyOANLIZXEPAMEHH-UHFFFAOYSA-N
XLogP4.98
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.35
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone (CID 155192929) is [3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]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-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]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(OCC5(C(F)(F)F)CC5)c4)CC3)nc2n1.
What is the InChIKey of [3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone?
The InChIKey is OANLIZXEPAMEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF3N4O3/c1-14-2-3-18-19(28-14)29-21(34-18)31-8-6-30(7-9-31)20(32)15-10-16(24)12-17(11-15)33-13-22(4-5-22)23(25,26)27/h2-3,10-12H,4-9,13H2,1H3.
What are the key properties of [3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone?
[3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone has a molecular weight of 539.35 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 155192929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).