methyl 4-[[(1S)-1-(4-chlorophenyl)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate

C29H30ClFN2O4 — CID 92772164

IUPACmethyl 4-[[(1S)-1-(4-chlorophenyl)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(CO[C@H](CN2CCN(C(=O)c3cc(F)ccc3C)CC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H30ClFN2O4/c1-20-3-12-25(31)17-26(20)28(34)33-15-13-32(14-16-33)18-27(22-8-10-24(30)11-9-22)37-19-21-4-6-23(7-5-21)29(35)36-2/h3-12,17,27H,13-16,18-19H2,1-2H3/t27-/m1/s1
InChIKeyIGWGTRVICMZRRJ-HHHXNRCGSA-N
MW525.02 g/mol
LogP5.29
Rot. Bonds8

About methyl 4-[[(1S)-1-(4-chlorophenyl)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate

methyl 4-[[(1S)-1-(4-chlorophenyl)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate (PubChem CID 92772164) has the molecular formula C29H30ClFN2O4 and a molecular weight of 525.02 g/mol. Its IUPAC name is methyl 4-[[(1S)-1-(4-chlorophenyl)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1S)-1-(4-chlorophenyl)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
PubChem CID92772164
Molecular FormulaC29H30ClFN2O4
Molecular Weight525.02 g/mol
Exact Mass524.19
IUPAC Namemethyl 4-[[(1S)-1-(4-chlorophenyl)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(CO[C@H](CN2CCN(C(=O)c3cc(F)ccc3C)CC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H30ClFN2O4/c1-20-3-12-25(31)17-26(20)28(34)33-15-13-32(14-16-33)18-27(22-8-10-24(30)11-9-22)37-19-21-4-6-23(7-5-21)29(35)36-2/h3-12,17,27H,13-16,18-19H2,1-2H3/t27-/m1/s1
InChIKeyIGWGTRVICMZRRJ-HHHXNRCGSA-N
XLogP5.29
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.02
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(1S)-1-(4-chlorophenyl)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 46091120
methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 46091173
methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 46092299
methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 98402504
methyl 4-[[1-(4-chlorophenyl)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate
CID 46098936
methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate
CID 98445627
methyl 3-[[4-[2-(4-chlorophenyl)-2-[(4-methoxycarbonylphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]-2-methylbenzoate
CID 46109216
methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]ethoxy]methyl]benzoate
CID 92772092
methyl 4-[[(1R)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 92772161
[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 98330042
[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 46092245
[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 92769825

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1S)-1-(4-chlorophenyl)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[(1S)-1-(4-chlorophenyl)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate (CID 92772164) is methyl 4-[[(1S)-1-(4-chlorophenyl)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(1S)-1-(4-chlorophenyl)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[(1S)-1-(4-chlorophenyl)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate is COC(=O)c1ccc(CO[C@H](CN2CCN(C(=O)c3cc(F)ccc3C)CC2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[(1S)-1-(4-chlorophenyl)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate?
The InChIKey is IGWGTRVICMZRRJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H30ClFN2O4/c1-20-3-12-25(31)17-26(20)28(34)33-15-13-32(14-16-33)18-27(22-8-10-24(30)11-9-22)37-19-21-4-6-23(7-5-21)29(35)36-2/h3-12,17,27H,13-16,18-19H2,1-2H3/t27-/m1/s1.
What are the key properties of methyl 4-[[(1S)-1-(4-chlorophenyl)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate?
methyl 4-[[(1S)-1-(4-chlorophenyl)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate has a molecular weight of 525.02 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1S)-1-(4-chlorophenyl)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate is sourced from PubChem (CID 92772164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).