methyl 4-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylcarbamoyl]benzoate

C24H29FN2O3 — CID 25446804

IUPACmethyl 4-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(C)CC2CCN(CCc3ccccc3F)CC2)cc1
InChIInChI=1S/C24H29FN2O3/c1-26(23(28)20-7-9-21(10-8-20)24(29)30-2)17-18-11-14-27(15-12-18)16-13-19-5-3-4-6-22(19)25/h3-10,18H,11-17H2,1-2H3
InChIKeyRTGNOMHXMPDPEQ-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.64
Rot. Bonds7

About methyl 4-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylcarbamoyl]benzoate

methyl 4-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylcarbamoyl]benzoate (PubChem CID 25446804) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is methyl 4-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylcarbamoyl]benzoate
PubChem CID25446804
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Namemethyl 4-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(C)CC2CCN(CCc3ccccc3F)CC2)cc1
InChIInChI=1S/C24H29FN2O3/c1-26(23(28)20-7-9-21(10-8-20)24(29)30-2)17-18-11-14-27(15-12-18)16-13-19-5-3-4-6-22(19)25/h3-10,18H,11-17H2,1-2H3
InChIKeyRTGNOMHXMPDPEQ-UHFFFAOYSA-N
XLogP3.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methyl-2-piperidin-1-ylacetamide
CID 25461385
N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide
CID 72901178
N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N,2-dimethylfuran-3-carboxamide
CID 42241898
N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methyloxolane-2-carboxamide
CID 45210723
1-N'-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 42564854
N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylspiro[2.4]heptane-2-carboxamide
CID 45213154
4-[(2-fluorophenyl)methoxy]-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]benzamide
CID 99974557
(2R)-N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylspiro[2.5]octane-2-carboxamide
CID 25447065
(2S)-N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylspiro[2.5]octane-2-carboxamide
CID 25447069
N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2,4-trimethylbenzamide
CID 45184990
(E)-N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl]-3-(furan-2-yl)-N-methylprop-2-enamide
CID 26326658
2-[[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-4-methoxyphenol
CID 42591152

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylcarbamoyl]benzoate (CID 25446804) is methyl 4-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)N(C)CC2CCN(CCc3ccccc3F)CC2)cc1.
What is the InChIKey of methyl 4-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylcarbamoyl]benzoate?
The InChIKey is RTGNOMHXMPDPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-26(23(28)20-7-9-21(10-8-20)24(29)30-2)17-18-11-14-27(15-12-18)16-13-19-5-3-4-6-22(19)25/h3-10,18H,11-17H2,1-2H3.
What are the key properties of methyl 4-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylcarbamoyl]benzoate?
methyl 4-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylcarbamoyl]benzoate has a molecular weight of 412.51 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylcarbamoyl]benzoate is sourced from PubChem (CID 25446804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).