methyl 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylcarbamoyl]benzoate

C24H29FN2O3 — CID 25369950

IUPACmethyl 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N(C)C[C@H]1CCCN(CCc2ccc(F)cc2)C1
InChIInChI=1S/C24H29FN2O3/c1-26(23(28)21-7-3-4-8-22(21)24(29)30-2)16-19-6-5-14-27(17-19)15-13-18-9-11-20(25)12-10-18/h3-4,7-12,19H,5-6,13-17H2,1-2H3/t19-/m1/s1
InChIKeyGAZUVUQKVUUQRW-LJQANCHMSA-N
MW412.51 g/mol
LogP3.64
Rot. Bonds7

About methyl 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylcarbamoyl]benzoate

methyl 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylcarbamoyl]benzoate (PubChem CID 25369950) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is methyl 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylcarbamoyl]benzoate
PubChem CID25369950
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Namemethyl 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N(C)C[C@H]1CCCN(CCc2ccc(F)cc2)C1
InChIInChI=1S/C24H29FN2O3/c1-26(23(28)21-7-3-4-8-22(21)24(29)30-2)16-19-6-5-14-27(17-19)15-13-18-9-11-20(25)12-10-18/h3-4,7-12,19H,5-6,13-17H2,1-2H3/t19-/m1/s1
InChIKeyGAZUVUQKVUUQRW-LJQANCHMSA-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

1-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-propylurea
CID 25448302
N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 42212910
N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-4-fluoro-N-methylbenzamide
CID 45179371
N'-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide
CID 42404091
3-(2-fluorophenyl)-N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylpropanamide
CID 42402093
N'-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N'-methylbutanediamide
CID 23723218
3-ethyl-1-[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methylurea
CID 42566930
N-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2-dimethyl-6-oxo-1H-pyridine-4-carboxamide
CID 97284932
1-[[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-phenylurea
CID 42456744
4-chloro-N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide
CID 97270147
N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylcyclobutanamine
CID 26392696
3-(2,4-dimethylphenyl)-1-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methylurea
CID 26400867

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylcarbamoyl]benzoate?
The IUPAC name of methyl 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylcarbamoyl]benzoate (CID 25369950) is methyl 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylcarbamoyl]benzoate?
The canonical SMILES for methyl 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylcarbamoyl]benzoate is COC(=O)c1ccccc1C(=O)N(C)C[C@H]1CCCN(CCc2ccc(F)cc2)C1.
What is the InChIKey of methyl 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylcarbamoyl]benzoate?
The InChIKey is GAZUVUQKVUUQRW-LJQANCHMSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-26(23(28)21-7-3-4-8-22(21)24(29)30-2)16-19-6-5-14-27(17-19)15-13-18-9-11-20(25)12-10-18/h3-4,7-12,19H,5-6,13-17H2,1-2H3/t19-/m1/s1.
What are the key properties of methyl 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylcarbamoyl]benzoate?
methyl 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-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 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylcarbamoyl]benzoate is sourced from PubChem (CID 25369950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).