methyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate

C21H22ClFN2O3 — CID 43920291

IUPACmethyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCCN(Cc3c(F)cccc3Cl)C2)cc1
InChIInChI=1S/C21H22ClFN2O3/c1-28-21(27)14-7-9-16(10-8-14)24-20(26)15-4-3-11-25(12-15)13-17-18(22)5-2-6-19(17)23/h2,5-10,15H,3-4,11-13H2,1H3,(H,24,26)
InChIKeyAEEGPUZIRQRYNB-UHFFFAOYSA-N
MW404.87 g/mol
LogP4.12
Rot. Bonds5

About methyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate

methyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate (PubChem CID 43920291) has the molecular formula C21H22ClFN2O3 and a molecular weight of 404.87 g/mol. Its IUPAC name is methyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
PubChem CID43920291
Molecular FormulaC21H22ClFN2O3
Molecular Weight404.87 g/mol
Exact Mass404.13
IUPAC Namemethyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCCN(Cc3c(F)cccc3Cl)C2)cc1
InChIInChI=1S/C21H22ClFN2O3/c1-28-21(27)14-7-9-16(10-8-14)24-20(26)15-4-3-11-25(12-15)13-17-18(22)5-2-6-19(17)23/h2,5-10,15H,3-4,11-13H2,1H3,(H,24,26)
InChIKeyAEEGPUZIRQRYNB-UHFFFAOYSA-N
XLogP4.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-N-(3,5-dimethylphenyl)piperidine-3-carboxamide
CID 43919230
1-[(2,6-dichlorophenyl)methyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 43919691
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 43920255
1-[(2,6-dichlorophenyl)methyl]-N-phenylpiperidine-3-carboxamide
CID 43918962
N-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43918468
N-(2-bromophenyl)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43920134
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-propan-2-ylphenyl)piperidine-3-carboxamide
CID 43923934
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2,4-dimethylpentan-3-yl)piperidine-3-carboxamide
CID 43921338
methyl 4-[[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
CID 43933682
1-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 43921762
(3S)-1-[(2,6-dichlorophenyl)methyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 93490450
1-[(2-chloro-6-fluorophenyl)methyl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 45009865

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate (CID 43920291) is methyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CCCN(Cc3c(F)cccc3Cl)C2)cc1.
What is the InChIKey of methyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate?
The InChIKey is AEEGPUZIRQRYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O3/c1-28-21(27)14-7-9-16(10-8-14)24-20(26)15-4-3-11-25(12-15)13-17-18(22)5-2-6-19(17)23/h2,5-10,15H,3-4,11-13H2,1H3,(H,24,26).
What are the key properties of methyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate?
methyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate has a molecular weight of 404.87 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 43920291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).