methyl 2-[3-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]amino]-4-(2-methoxy-2-oxoethyl)phenyl]acetate

C25H31FN2O4 — CID 18520651

IUPACmethyl 2-[3-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]amino]-4-(2-methoxy-2-oxoethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(CC(=O)OC)c(NC2CCN(CCc3cccc(F)c3)CC2)c1
InChIInChI=1S/C25H31FN2O4/c1-31-24(29)16-19-6-7-20(17-25(30)32-2)23(15-19)27-22-9-12-28(13-10-22)11-8-18-4-3-5-21(26)14-18/h3-7,14-15,22,27H,8-13,16-17H2,1-2H3
InChIKeyGYMSJNNOKFADQK-UHFFFAOYSA-N
MW442.53 g/mol
LogP3.38
Rot. Bonds9

About methyl 2-[3-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]amino]-4-(2-methoxy-2-oxoethyl)phenyl]acetate

methyl 2-[3-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]amino]-4-(2-methoxy-2-oxoethyl)phenyl]acetate (PubChem CID 18520651) has the molecular formula C25H31FN2O4 and a molecular weight of 442.53 g/mol. Its IUPAC name is methyl 2-[3-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]amino]-4-(2-methoxy-2-oxoethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]amino]-4-(2-methoxy-2-oxoethyl)phenyl]acetate
PubChem CID18520651
Molecular FormulaC25H31FN2O4
Molecular Weight442.53 g/mol
Exact Mass442.23
IUPAC Namemethyl 2-[3-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]amino]-4-(2-methoxy-2-oxoethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(CC(=O)OC)c(NC2CCN(CCc3cccc(F)c3)CC2)c1
InChIInChI=1S/C25H31FN2O4/c1-31-24(29)16-19-6-7-20(17-25(30)32-2)23(15-19)27-22-9-12-28(13-10-22)11-8-18-4-3-5-21(26)14-18/h3-7,14-15,22,27H,8-13,16-17H2,1-2H3
InChIKeyGYMSJNNOKFADQK-UHFFFAOYSA-N
XLogP3.38
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[3-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]amino]-4-(2-methoxy-2-oxoethyl)phenyl]acetate with MolForge

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Related Compounds

2-[4-(2-ethoxy-2-oxoethyl)-3-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]amino]phenyl]acetic acid
CID 69351688
1-[2-(3-fluorophenyl)ethyl]-N-propylpiperidin-4-amine
CID 43566257
N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)piperidin-4-amine
CID 119164826
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-fluorophenyl)acetamide
CID 39959483
2-(3-fluorophenyl)-N-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 95302178
1-[2-(3-fluorophenyl)ethyl]-4-(methylaminomethyl)piperidin-4-ol
CID 95471751
(5S)-1-[2-(3-fluorophenyl)ethyl]-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]piperidin-2-one
CID 26332109
3-(3-fluorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]propanamide
CID 60599829
2,2-difluoro-N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanamide
CID 158389197
3-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]phenyl]propanoic acid
CID 122044526
N-(2,5-dimethylphenyl)-1-[(3-fluorophenyl)methyl]piperidin-4-amine
CID 3665412
3-(3-fluorophenyl)-N-(1-methylpyrrolidin-3-yl)propanamide
CID 110737633

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]amino]-4-(2-methoxy-2-oxoethyl)phenyl]acetate?
The IUPAC name of methyl 2-[3-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]amino]-4-(2-methoxy-2-oxoethyl)phenyl]acetate (CID 18520651) is methyl 2-[3-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]amino]-4-(2-methoxy-2-oxoethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]amino]-4-(2-methoxy-2-oxoethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]amino]-4-(2-methoxy-2-oxoethyl)phenyl]acetate is COC(=O)Cc1ccc(CC(=O)OC)c(NC2CCN(CCc3cccc(F)c3)CC2)c1.
What is the InChIKey of methyl 2-[3-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]amino]-4-(2-methoxy-2-oxoethyl)phenyl]acetate?
The InChIKey is GYMSJNNOKFADQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O4/c1-31-24(29)16-19-6-7-20(17-25(30)32-2)23(15-19)27-22-9-12-28(13-10-22)11-8-18-4-3-5-21(26)14-18/h3-7,14-15,22,27H,8-13,16-17H2,1-2H3.
What are the key properties of methyl 2-[3-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]amino]-4-(2-methoxy-2-oxoethyl)phenyl]acetate?
methyl 2-[3-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]amino]-4-(2-methoxy-2-oxoethyl)phenyl]acetate has a molecular weight of 442.53 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]amino]-4-(2-methoxy-2-oxoethyl)phenyl]acetate is sourced from PubChem (CID 18520651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).