[2-(4-bromophenyl)cyclopropyl]-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone

C22H19BrF2N2O4 — CID 170157411

IUPAC[2-(4-bromophenyl)cyclopropyl]-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OC(F)(F)O2)N1CCN(C(=O)C2CC2c2ccc(Br)cc2)CC1
InChIInChI=1S/C22H19BrF2N2O4/c23-15-4-1-13(2-5-15)16-12-17(16)21(29)27-9-7-26(8-10-27)20(28)14-3-6-18-19(11-14)31-22(24,25)30-18/h1-6,11,16-17H,7-10,12H2
InChIKeyDFSDFPLPTBNFNP-UHFFFAOYSA-N
MW493.30 g/mol
LogP3.86
Rot. Bonds3

About [2-(4-bromophenyl)cyclopropyl]-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone

[2-(4-bromophenyl)cyclopropyl]-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone (PubChem CID 170157411) has the molecular formula C22H19BrF2N2O4 and a molecular weight of 493.30 g/mol. Its IUPAC name is [2-(4-bromophenyl)cyclopropyl]-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-bromophenyl)cyclopropyl]-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone
PubChem CID170157411
Molecular FormulaC22H19BrF2N2O4
Molecular Weight493.30 g/mol
Exact Mass492.05
IUPAC Name[2-(4-bromophenyl)cyclopropyl]-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OC(F)(F)O2)N1CCN(C(=O)C2CC2c2ccc(Br)cc2)CC1
InChIInChI=1S/C22H19BrF2N2O4/c23-15-4-1-13(2-5-15)16-12-17(16)21(29)27-9-7-26(8-10-27)20(28)14-3-6-18-19(11-14)31-22(24,25)30-18/h1-6,11,16-17H,7-10,12H2
InChIKeyDFSDFPLPTBNFNP-UHFFFAOYSA-N
XLogP3.86
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.30
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)cyclopropyl]-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(4-bromophenyl)cyclopropyl]-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone (CID 170157411) is [2-(4-bromophenyl)cyclopropyl]-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(4-bromophenyl)cyclopropyl]-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(4-bromophenyl)cyclopropyl]-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone is O=C(c1ccc2c(c1)OC(F)(F)O2)N1CCN(C(=O)C2CC2c2ccc(Br)cc2)CC1.
What is the InChIKey of [2-(4-bromophenyl)cyclopropyl]-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone?
The InChIKey is DFSDFPLPTBNFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF2N2O4/c23-15-4-1-13(2-5-15)16-12-17(16)21(29)27-9-7-26(8-10-27)20(28)14-3-6-18-19(11-14)31-22(24,25)30-18/h1-6,11,16-17H,7-10,12H2.
What are the key properties of [2-(4-bromophenyl)cyclopropyl]-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone?
[2-(4-bromophenyl)cyclopropyl]-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone has a molecular weight of 493.30 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)cyclopropyl]-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 170157411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).