methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]ethoxy]methyl]benzoate

C31H35ClN2O4 — CID 92772092

IUPACmethyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]ethoxy]methyl]benzoate
SMILESCC[C@H](C(=O)N1CCN(C[C@H](OCc2ccc(C(=O)OC)cc2)c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C31H35ClN2O4/c1-3-28(24-7-5-4-6-8-24)30(35)34-19-17-33(18-20-34)21-29(25-13-15-27(32)16-14-25)38-22-23-9-11-26(12-10-23)31(36)37-2/h4-16,28-29H,3,17-22H2,1-2H3/t28-,29-/m0/s1
InChIKeyDFFKGQKBILLJIB-VMPREFPWSA-N
MW535.08 g/mol
LogP5.72
Rot. Bonds10

About methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]ethoxy]methyl]benzoate

methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]ethoxy]methyl]benzoate (PubChem CID 92772092) has the molecular formula C31H35ClN2O4 and a molecular weight of 535.08 g/mol. Its IUPAC name is methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]ethoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]ethoxy]methyl]benzoate
PubChem CID92772092
Molecular FormulaC31H35ClN2O4
Molecular Weight535.08 g/mol
Exact Mass534.23
IUPAC Namemethyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]ethoxy]methyl]benzoate
SMILESCC[C@H](C(=O)N1CCN(C[C@H](OCc2ccc(C(=O)OC)cc2)c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C31H35ClN2O4/c1-3-28(24-7-5-4-6-8-24)30(35)34-19-17-33(18-20-34)21-29(25-13-15-27(32)16-14-25)38-22-23-9-11-26(12-10-23)31(36)37-2/h4-16,28-29H,3,17-22H2,1-2H3/t28-,29-/m0/s1
InChIKeyDFFKGQKBILLJIB-VMPREFPWSA-N
XLogP5.72
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.08
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]ethoxy]methyl]benzoate with MolForge

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Related Compounds

(2S)-1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92770962
(2R)-1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92770961
methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 46092299
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-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 46091120
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-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 98402504
methyl 4-[[(1S)-1-(4-chlorophenyl)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 92772164
methyl 4-[[(1R)-1-(4-chlorophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethoxy]methyl]benzoate
CID 98417739
methyl 4-[[(1R)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 92772161
1-[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 92761087
methyl 4-[[1-(4-chlorophenyl)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate
CID 46098936

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]ethoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]ethoxy]methyl]benzoate (CID 92772092) is methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]ethoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]ethoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]ethoxy]methyl]benzoate is CC[C@H](C(=O)N1CCN(C[C@H](OCc2ccc(C(=O)OC)cc2)c2ccc(Cl)cc2)CC1)c1ccccc1.
What is the InChIKey of methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]ethoxy]methyl]benzoate?
The InChIKey is DFFKGQKBILLJIB-VMPREFPWSA-N. The full InChI is InChI=1S/C31H35ClN2O4/c1-3-28(24-7-5-4-6-8-24)30(35)34-19-17-33(18-20-34)21-29(25-13-15-27(32)16-14-25)38-22-23-9-11-26(12-10-23)31(36)37-2/h4-16,28-29H,3,17-22H2,1-2H3/t28-,29-/m0/s1.
What are the key properties of methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]ethoxy]methyl]benzoate?
methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]ethoxy]methyl]benzoate has a molecular weight of 535.08 g/mol, XLogP of 5.72, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]ethoxy]methyl]benzoate is sourced from PubChem (CID 92772092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).