ethyl 2-[3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenoxy]acetate

C34H41FN2O7 — CID 69106210

IUPACethyl 2-[3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1cc(OC)cc(C(=O)N(Cc2cc(OCC)c(-c3ccc(F)cc3)c(OCC)c2)C2CCNCC2)c1
InChIInChI=1S/C34H41FN2O7/c1-5-41-30-16-23(17-31(42-6-2)33(30)24-8-10-26(35)11-9-24)21-37(27-12-14-36-15-13-27)34(39)25-18-28(40-4)20-29(19-25)44-22-32(38)43-7-3/h8-11,16-20,27,36H,5-7,12-15,21-22H2,1-4H3
InChIKeyOPLNIFNBVFFNOT-UHFFFAOYSA-N
MW608.71 g/mol
LogP5.64
Rot. Bonds14

About ethyl 2-[3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenoxy]acetate

ethyl 2-[3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenoxy]acetate (PubChem CID 69106210) has the molecular formula C34H41FN2O7 and a molecular weight of 608.71 g/mol. Its IUPAC name is ethyl 2-[3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenoxy]acetate
PubChem CID69106210
Molecular FormulaC34H41FN2O7
Molecular Weight608.71 g/mol
Exact Mass608.29
IUPAC Nameethyl 2-[3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1cc(OC)cc(C(=O)N(Cc2cc(OCC)c(-c3ccc(F)cc3)c(OCC)c2)C2CCNCC2)c1
InChIInChI=1S/C34H41FN2O7/c1-5-41-30-16-23(17-31(42-6-2)33(30)24-8-10-26(35)11-9-24)21-37(27-12-14-36-15-13-27)34(39)25-18-28(40-4)20-29(19-25)44-22-32(38)43-7-3/h8-11,16-20,27,36H,5-7,12-15,21-22H2,1-4H3
InChIKeyOPLNIFNBVFFNOT-UHFFFAOYSA-N
XLogP5.64
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.71
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenoxy]acetate with MolForge

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Related Compounds

Firategrast
CID 9935681
4-fluoro-N-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]benzamide;oxalic acid
CID 44296014
N-benzhydryl-3,5-dimethoxy-4-methylbenzamide
CID 4852309
2-[4-[[(3,5-Dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
CID 66774612
N-(1-benzylpiperidin-4-yl)-2-((4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy)propanamide
CID 4903631
N-(1-benzylpiperidin-4-yl)-2-((4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy)acetamide
CID 4907613
3,5-diethoxy-N-(1-(naphthalen-2-ylmethyl)piperidin-4-yl)benzamide
CID 44417829
N-(1-((6-fluoronaphthalen-2-yl)methyl)piperidin-4-yl)-3,5-dimethoxybenzamide
CID 44417859
N-[1-[2-[4-[2-(cyclopropylmethoxy)-4-ethoxyphenyl]piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 44532924
2-[4-[[(3,5-Dimethoxy-4-methylbenzoyl)-(4-phenylbutyl)amino]methyl]phenoxy]acetic acid
CID 66775150
[2-(Benzhydrylamino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518279
N-(1-benzylpiperidin-4-yl)-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanamide
CID 4904637

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenoxy]acetate (CID 69106210) is ethyl 2-[3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenoxy]acetate is CCOC(=O)COc1cc(OC)cc(C(=O)N(Cc2cc(OCC)c(-c3ccc(F)cc3)c(OCC)c2)C2CCNCC2)c1.
What is the InChIKey of ethyl 2-[3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenoxy]acetate?
The InChIKey is OPLNIFNBVFFNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN2O7/c1-5-41-30-16-23(17-31(42-6-2)33(30)24-8-10-26(35)11-9-24)21-37(27-12-14-36-15-13-27)34(39)25-18-28(40-4)20-29(19-25)44-22-32(38)43-7-3/h8-11,16-20,27,36H,5-7,12-15,21-22H2,1-4H3.
What are the key properties of ethyl 2-[3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenoxy]acetate?
ethyl 2-[3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenoxy]acetate has a molecular weight of 608.71 g/mol, XLogP of 5.64, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenoxy]acetate is sourced from PubChem (CID 69106210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).