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

C28H27F2N3O3 — CID 92771254

IUPAC4-[[(1R)-2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
SMILESCOc1cccc([C@H](CN2CCN(C(=O)c3ccc(F)cc3F)CC2)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C28H27F2N3O3/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
InChIKeyWBVMLKABFXVCQO-MHZLTWQESA-N
MW491.54 g/mol
LogP4.56
Rot. Bonds8

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

4-[[(1R)-2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile (PubChem CID 92771254) has the molecular formula C28H27F2N3O3 and a molecular weight of 491.54 g/mol. Its IUPAC name is 4-[[(1R)-2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(1R)-2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
PubChem CID92771254
Molecular FormulaC28H27F2N3O3
Molecular Weight491.54 g/mol
Exact Mass491.20
IUPAC Name4-[[(1R)-2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
SMILESCOc1cccc([C@H](CN2CCN(C(=O)c3ccc(F)cc3F)CC2)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C28H27F2N3O3/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
InChIKeyWBVMLKABFXVCQO-MHZLTWQESA-N
XLogP4.56
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(1R)-2-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92771243
4-[[(1R)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772239
4-[[(1S)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 98333586
methyl 4-[4-[2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-4-oxobutanoate
CID 46090358
4-[[(1R)-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772172
[4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(2,5-difluorophenyl)methanone
CID 92771345
4-[[(1R)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
CID 92772696
4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 46092437
4-[[(1R)-2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92820372
N-[(4-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 92771149
(2,6-difluorophenyl)-[4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 46092345
(2,4-dichlorophenyl)-[4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 46092347

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile?
The IUPAC name of 4-[[(1R)-2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile (CID 92771254) is 4-[[(1R)-2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[(1R)-2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[(1R)-2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile is COc1cccc([C@H](CN2CCN(C(=O)c3ccc(F)cc3F)CC2)OCc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[[(1R)-2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile?
The InChIKey is WBVMLKABFXVCQO-MHZLTWQESA-N. The full InChI is InChI=1S/C28H27F2N3O3/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-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile?
4-[[(1R)-2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile has a molecular weight of 491.54 g/mol, XLogP of 4.56, 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-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile is sourced from PubChem (CID 92771254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).