[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone

C27H25BrN2O2 — CID 92818779

IUPAC[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCN([C@@H](c3ccccc3)c3ccc(Br)cc3)CC2)oc2ccccc12
InChIInChI=1S/C27H25BrN2O2/c1-19-23-9-5-6-10-24(23)32-26(19)27(31)30-17-15-29(16-18-30)25(20-7-3-2-4-8-20)21-11-13-22(28)14-12-21/h2-14,25H,15-18H2,1H3/t25-/m0/s1
InChIKeyVFSYIQFRMVNZBN-VWLOTQADSA-N
MW489.41 g/mol
LogP6.05
Rot. Bonds4

About [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone

[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone (PubChem CID 92818779) has the molecular formula C27H25BrN2O2 and a molecular weight of 489.41 g/mol. Its IUPAC name is [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
PubChem CID92818779
Molecular FormulaC27H25BrN2O2
Molecular Weight489.41 g/mol
Exact Mass488.11
IUPAC Name[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCN([C@@H](c3ccccc3)c3ccc(Br)cc3)CC2)oc2ccccc12
InChIInChI=1S/C27H25BrN2O2/c1-19-23-9-5-6-10-24(23)32-26(19)27(31)30-17-15-29(16-18-30)25(20-7-3-2-4-8-20)21-11-13-22(28)14-12-21/h2-14,25H,15-18H2,1H3/t25-/m0/s1
InChIKeyVFSYIQFRMVNZBN-VWLOTQADSA-N
XLogP6.05
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.41
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone with MolForge

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Related Compounds

1-[4-(3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]ethanone
CID 24686604
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 92769177
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92769109
(3-methyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 768762
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 92771946
1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 92760743
[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 46100068
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 92769694
(2-chlorophenyl)-[4-(3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]methanone
CID 17482867
(2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92769934
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 92769784
(3-methyl-1-benzofuran-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 9120102

Frequently Asked Questions

What is the IUPAC name of [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone (CID 92818779) is [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone is Cc1c(C(=O)N2CCN([C@@H](c3ccccc3)c3ccc(Br)cc3)CC2)oc2ccccc12.
What is the InChIKey of [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is VFSYIQFRMVNZBN-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25BrN2O2/c1-19-23-9-5-6-10-24(23)32-26(19)27(31)30-17-15-29(16-18-30)25(20-7-3-2-4-8-20)21-11-13-22(28)14-12-21/h2-14,25H,15-18H2,1H3/t25-/m0/s1.
What are the key properties of [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 489.41 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 92818779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).