(2S)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentyl-N-[(3-methylphenyl)methyl]acetamide

C26H32BrN3O2 — CID 93210398

IUPAC(2S)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentyl-N-[(3-methylphenyl)methyl]acetamide
SMILESCc1cccc(CNC(=O)[C@H](C2CCCC2)N2CCN(C(=O)c3cccc(Br)c3)CC2)c1
InChIInChI=1S/C26H32BrN3O2/c1-19-6-4-7-20(16-19)18-28-25(31)24(21-8-2-3-9-21)29-12-14-30(15-13-29)26(32)22-10-5-11-23(27)17-22/h4-7,10-11,16-17,21,24H,2-3,8-9,12-15,18H2,1H3,(H,28,31)/t24-/m0/s1
InChIKeyBCHYYRBYHRRARH-DEOSSOPVSA-N
MW498.47 g/mol
LogP4.39
Rot. Bonds6

About (2S)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentyl-N-[(3-methylphenyl)methyl]acetamide

(2S)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentyl-N-[(3-methylphenyl)methyl]acetamide (PubChem CID 93210398) has the molecular formula C26H32BrN3O2 and a molecular weight of 498.47 g/mol. Its IUPAC name is (2S)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentyl-N-[(3-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name(2S)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentyl-N-[(3-methylphenyl)methyl]acetamide
PubChem CID93210398
Molecular FormulaC26H32BrN3O2
Molecular Weight498.47 g/mol
Exact Mass497.17
IUPAC Name(2S)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentyl-N-[(3-methylphenyl)methyl]acetamide
SMILESCc1cccc(CNC(=O)[C@H](C2CCCC2)N2CCN(C(=O)c3cccc(Br)c3)CC2)c1
InChIInChI=1S/C26H32BrN3O2/c1-19-6-4-7-20(16-19)18-28-25(31)24(21-8-2-3-9-21)29-12-14-30(15-13-29)26(32)22-10-5-11-23(27)17-22/h4-7,10-11,16-17,21,24H,2-3,8-9,12-15,18H2,1H3,(H,28,31)/t24-/m0/s1
InChIKeyBCHYYRBYHRRARH-DEOSSOPVSA-N
XLogP4.39
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-cyclopentyl-N-[(3-methylphenyl)methyl]acetamide
CID 93210378
(2R)-2-cyclopentyl-2-[4-(3-methylbutanoyl)piperazin-1-yl]-N-[(3-methylphenyl)methyl]acetamide
CID 93210379
4-[(1R)-1-cyclopentyl-2-[(3-methylphenyl)methylamino]-2-oxoethyl]-N-prop-2-enylpiperazine-1-carboxamide
CID 93221329
2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentyl-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 24719213
(2S)-2-cyclopentyl-N-[(3-methylphenyl)methyl]-2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]acetamide
CID 93210382
2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentyl-N-(1-phenylethyl)acetamide
CID 42842510
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-cyclopentyl-N-[(3-fluorophenyl)methyl]acetamide
CID 46024575
(2S)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-cyclopentyl-N-[(3-fluorophenyl)methyl]acetamide
CID 93210232
2-cyclopentyl-2-[4-(3-methylbenzoyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 42842791
(2S)-2-cyclopentyl-2-[4-(3-fluorobenzoyl)piperazin-1-yl]-N-[(2R)-2-methylbutyl]acetamide
CID 93209974
(2S)-2-cyclopentyl-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-N-propylacetamide
CID 93209461
(2R)-2-cyclopentyl-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-N-propylacetamide
CID 93209459

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentyl-N-[(3-methylphenyl)methyl]acetamide?
The IUPAC name of (2S)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentyl-N-[(3-methylphenyl)methyl]acetamide (CID 93210398) is (2S)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentyl-N-[(3-methylphenyl)methyl]acetamide.
What is the SMILES notation for (2S)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentyl-N-[(3-methylphenyl)methyl]acetamide?
The canonical SMILES for (2S)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentyl-N-[(3-methylphenyl)methyl]acetamide is Cc1cccc(CNC(=O)[C@H](C2CCCC2)N2CCN(C(=O)c3cccc(Br)c3)CC2)c1.
What is the InChIKey of (2S)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentyl-N-[(3-methylphenyl)methyl]acetamide?
The InChIKey is BCHYYRBYHRRARH-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H32BrN3O2/c1-19-6-4-7-20(16-19)18-28-25(31)24(21-8-2-3-9-21)29-12-14-30(15-13-29)26(32)22-10-5-11-23(27)17-22/h4-7,10-11,16-17,21,24H,2-3,8-9,12-15,18H2,1H3,(H,28,31)/t24-/m0/s1.
What are the key properties of (2S)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentyl-N-[(3-methylphenyl)methyl]acetamide?
(2S)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentyl-N-[(3-methylphenyl)methyl]acetamide has a molecular weight of 498.47 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentyl-N-[(3-methylphenyl)methyl]acetamide is sourced from PubChem (CID 93210398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).