methyl 2-(4-fluorophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate

C27H37FN2O3 — CID 46186238

IUPACmethyl 2-(4-fluorophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate
SMILESCOC(=O)C(CCCN1CCN(Cc2ccc(OC)cc2)CC1)(c1ccc(F)cc1)C(C)C
InChIInChI=1S/C27H37FN2O3/c1-21(2)27(26(31)33-4,23-8-10-24(28)11-9-23)14-5-15-29-16-18-30(19-17-29)20-22-6-12-25(32-3)13-7-22/h6-13,21H,5,14-20H2,1-4H3
InChIKeyLGSZZSWRTRAIEM-UHFFFAOYSA-N
MW456.60 g/mol
LogP4.50
Rot. Bonds10

About methyl 2-(4-fluorophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate

methyl 2-(4-fluorophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate (PubChem CID 46186238) has the molecular formula C27H37FN2O3 and a molecular weight of 456.60 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate
PubChem CID46186238
Molecular FormulaC27H37FN2O3
Molecular Weight456.60 g/mol
Exact Mass456.28
IUPAC Namemethyl 2-(4-fluorophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate
SMILESCOC(=O)C(CCCN1CCN(Cc2ccc(OC)cc2)CC1)(c1ccc(F)cc1)C(C)C
InChIInChI=1S/C27H37FN2O3/c1-21(2)27(26(31)33-4,23-8-10-24(28)11-9-23)14-5-15-29-16-18-30(19-17-29)20-22-6-12-25(32-3)13-7-22/h6-13,21H,5,14-20H2,1-4H3
InChIKeyLGSZZSWRTRAIEM-UHFFFAOYSA-N
XLogP4.50
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(4-fluorophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate with MolForge

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Related Compounds

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CID 52942312
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3-(4-Phenylpiperidin-1-yl)propyl 1-(4-methoxyphenyl)cyclopentane-1-carboxylate;hydrochloride
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Ethyl 1-(4-methoxybenzyl)-4-(2-phenylethyl)piperidine-4-carboxylate
CID 10407491
1-[4-[(3,5-Ditert-butyl-4-methoxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
CID 10393880
Ethyl 5-(4-(4-methoxybenzyl)piperazin-1-yl)-2-isopropyl-2-phenylpentanoate
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Methyl 5-(4-(4-methoxybenzyl)piperazin-1-yl)-2-(4-bromophenyl)-2-isopropylpentanoate
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1-Cyclobutyl-1-hydroxy-3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one
CID 10409196
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CID 12741875
Ethyl 4-(cyclopropylmethyl)-1-(2-fluoro-4-methoxybenzyl)piperidine-4-carboxylate
CID 16191791
N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-2-(4-methoxyphenyl)acetamide
CID 23724075
3-[(3R,4R)-1-(4-Methoxy-benzyl)-3,4-dimethyl-piperidin-4-yl]-benzamide
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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate?
The IUPAC name of methyl 2-(4-fluorophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate (CID 46186238) is methyl 2-(4-fluorophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate is COC(=O)C(CCCN1CCN(Cc2ccc(OC)cc2)CC1)(c1ccc(F)cc1)C(C)C.
What is the InChIKey of methyl 2-(4-fluorophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate?
The InChIKey is LGSZZSWRTRAIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN2O3/c1-21(2)27(26(31)33-4,23-8-10-24(28)11-9-23)14-5-15-29-16-18-30(19-17-29)20-22-6-12-25(32-3)13-7-22/h6-13,21H,5,14-20H2,1-4H3.
What are the key properties of methyl 2-(4-fluorophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate?
methyl 2-(4-fluorophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate has a molecular weight of 456.60 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate is sourced from PubChem (CID 46186238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).