4-[[(1R)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile

C28H27Cl2N3O3 — CID 92772239

IUPAC4-[[(1R)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
SMILESCOc1cccc([C@H](CN2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C28H27Cl2N3O3/c1-35-24-4-2-3-22(15-24)27(36-19-21-7-5-20(17-31)6-8-21)18-32-11-13-33(14-12-32)28(34)25-10-9-23(29)16-26(25)30/h2-10,15-16,27H,11-14,18-19H2,1H3/t27-/m0/s1
InChIKeyXFCGISJSHVQVTN-MHZLTWQESA-N
MW524.45 g/mol
LogP5.59
Rot. Bonds8

About 4-[[(1R)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile

4-[[(1R)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile (PubChem CID 92772239) has the molecular formula C28H27Cl2N3O3 and a molecular weight of 524.45 g/mol. Its IUPAC name is 4-[[(1R)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(1R)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
PubChem CID92772239
Molecular FormulaC28H27Cl2N3O3
Molecular Weight524.45 g/mol
Exact Mass523.14
IUPAC Name4-[[(1R)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
SMILESCOc1cccc([C@H](CN2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C28H27Cl2N3O3/c1-35-24-4-2-3-22(15-24)27(36-19-21-7-5-20(17-31)6-8-21)18-32-11-13-33(14-12-32)28(34)25-10-9-23(29)16-26(25)30/h2-10,15-16,27H,11-14,18-19H2,1H3/t27-/m0/s1
InChIKeyXFCGISJSHVQVTN-MHZLTWQESA-N
XLogP5.59
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.45
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,4-dichlorophenyl)-[4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 46092347
4-[[(1R)-2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92771254
4-[[(1R)-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772172
N-[(4-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 92771149
4-[[(1R)-2-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92771243
4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 46092437
methyl 4-[4-[2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-4-oxobutanoate
CID 46090358
N-[(2-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 93017286
methyl 4-[[(1R)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 92772161
4-[[(1R)-2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92820372
[4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(2,5-difluorophenyl)methanone
CID 92771345
methyl 4-[[(1S)-2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98404847

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile?
The IUPAC name of 4-[[(1R)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile (CID 92772239) is 4-[[(1R)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[(1R)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[(1R)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile is COc1cccc([C@H](CN2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)OCc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[[(1R)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile?
The InChIKey is XFCGISJSHVQVTN-MHZLTWQESA-N. The full InChI is InChI=1S/C28H27Cl2N3O3/c1-35-24-4-2-3-22(15-24)27(36-19-21-7-5-20(17-31)6-8-21)18-32-11-13-33(14-12-32)28(34)25-10-9-23(29)16-26(25)30/h2-10,15-16,27H,11-14,18-19H2,1H3/t27-/m0/s1.
What are the key properties of 4-[[(1R)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile?
4-[[(1R)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile has a molecular weight of 524.45 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile is sourced from PubChem (CID 92772239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).