2-(1,2-benzoxazol-3-yl)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone

C20H17F2N3O3 — CID 46399691

IUPAC2-(1,2-benzoxazol-3-yl)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H17F2N3O3/c21-15-6-5-13(11-16(15)22)20(27)25-9-7-24(8-10-25)19(26)12-17-14-3-1-2-4-18(14)28-23-17/h1-6,11H,7-10,12H2
InChIKeyMPILCTWOHIGFJY-UHFFFAOYSA-N
MW385.37 g/mol
LogP2.63
Rot. Bonds3

About 2-(1,2-benzoxazol-3-yl)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone

2-(1,2-benzoxazol-3-yl)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone (PubChem CID 46399691) has the molecular formula C20H17F2N3O3 and a molecular weight of 385.37 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone
PubChem CID46399691
Molecular FormulaC20H17F2N3O3
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name2-(1,2-benzoxazol-3-yl)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H17F2N3O3/c21-15-6-5-13(11-16(15)22)20(27)25-9-7-24(8-10-25)19(26)12-17-14-3-1-2-4-18(14)28-23-17/h1-6,11H,7-10,12H2
InChIKeyMPILCTWOHIGFJY-UHFFFAOYSA-N
XLogP2.63
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,2-benzoxazol-3-yl)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone
CID 33168189
4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde
CID 110850189
2-(1,2-benzoxazol-3-yl)-1-morpholin-4-ylethanone
CID 29202132
2-(1,2-benzoxazol-3-yl)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121187000
2-(1,2-benzoxazol-3-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 163346761
ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate
CID 5163496
2-(1,2-benzoxazol-3-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 46612809
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 55586596
1,3-benzodioxol-5-yl-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]methanone
CID 50822593
2-(1,2-benzoxazol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
CID 9210016
2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79410823
2-(1,2-benzoxazol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone
CID 56813264

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone (CID 46399691) is 2-(1,2-benzoxazol-3-yl)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone is O=C(Cc1noc2ccccc12)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone?
The InChIKey is MPILCTWOHIGFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3/c21-15-6-5-13(11-16(15)22)20(27)25-9-7-24(8-10-25)19(26)12-17-14-3-1-2-4-18(14)28-23-17/h1-6,11H,7-10,12H2.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone?
2-(1,2-benzoxazol-3-yl)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone has a molecular weight of 385.37 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46399691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).