methyl 3-[(1-benzylpiperidine-3-carbonyl)amino]-5-fluoro-4-methylbenzoate

C22H25FN2O3 — CID 86878973

IUPACmethyl 3-[(1-benzylpiperidine-3-carbonyl)amino]-5-fluoro-4-methylbenzoate
SMILESCOC(=O)c1cc(F)c(C)c(NC(=O)C2CCCN(Cc3ccccc3)C2)c1
InChIInChI=1S/C22H25FN2O3/c1-15-19(23)11-18(22(27)28-2)12-20(15)24-21(26)17-9-6-10-25(14-17)13-16-7-4-3-5-8-16/h3-5,7-8,11-12,17H,6,9-10,13-14H2,1-2H3,(H,24,26)
InChIKeyNDEMCRQFJXNGDB-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.77
Rot. Bonds5

About methyl 3-[(1-benzylpiperidine-3-carbonyl)amino]-5-fluoro-4-methylbenzoate

methyl 3-[(1-benzylpiperidine-3-carbonyl)amino]-5-fluoro-4-methylbenzoate (PubChem CID 86878973) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is methyl 3-[(1-benzylpiperidine-3-carbonyl)amino]-5-fluoro-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(1-benzylpiperidine-3-carbonyl)amino]-5-fluoro-4-methylbenzoate
PubChem CID86878973
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Namemethyl 3-[(1-benzylpiperidine-3-carbonyl)amino]-5-fluoro-4-methylbenzoate
SMILESCOC(=O)c1cc(F)c(C)c(NC(=O)C2CCCN(Cc3ccccc3)C2)c1
InChIInChI=1S/C22H25FN2O3/c1-15-19(23)11-18(22(27)28-2)12-20(15)24-21(26)17-9-6-10-25(14-17)13-16-7-4-3-5-8-16/h3-5,7-8,11-12,17H,6,9-10,13-14H2,1-2H3,(H,24,26)
InChIKeyNDEMCRQFJXNGDB-UHFFFAOYSA-N
XLogP3.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[(3S)-1-benzylpiperidine-3-carbonyl]amino]benzoate
CID 93490753
methyl 3-[[(3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate
CID 93492164
(3S)-1-benzyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 93490302
(3R)-1-benzyl-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 93490945
1-benzyl-N-(4-bromo-2-fluorophenyl)piperidine-3-carboxamide
CID 43925035
1-benzyl-N-(2,5-dimethylphenyl)piperidine-3-carboxamide
CID 43919133
N-(2-fluorophenyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 43921368
methyl 2-[[1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 43919883
N-(2-fluorophenyl)-1-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 43921367
1-benzyl-N-(2-chlorophenyl)piperidine-3-carboxamide
CID 43919369
1-benzyl-N-(2-hydroxyphenyl)piperidine-3-carboxamide
CID 60563080
(3S)-1-benzyl-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 93490464

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-benzylpiperidine-3-carbonyl)amino]-5-fluoro-4-methylbenzoate?
The IUPAC name of methyl 3-[(1-benzylpiperidine-3-carbonyl)amino]-5-fluoro-4-methylbenzoate (CID 86878973) is methyl 3-[(1-benzylpiperidine-3-carbonyl)amino]-5-fluoro-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(1-benzylpiperidine-3-carbonyl)amino]-5-fluoro-4-methylbenzoate?
The canonical SMILES for methyl 3-[(1-benzylpiperidine-3-carbonyl)amino]-5-fluoro-4-methylbenzoate is COC(=O)c1cc(F)c(C)c(NC(=O)C2CCCN(Cc3ccccc3)C2)c1.
What is the InChIKey of methyl 3-[(1-benzylpiperidine-3-carbonyl)amino]-5-fluoro-4-methylbenzoate?
The InChIKey is NDEMCRQFJXNGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-15-19(23)11-18(22(27)28-2)12-20(15)24-21(26)17-9-6-10-25(14-17)13-16-7-4-3-5-8-16/h3-5,7-8,11-12,17H,6,9-10,13-14H2,1-2H3,(H,24,26).
What are the key properties of methyl 3-[(1-benzylpiperidine-3-carbonyl)amino]-5-fluoro-4-methylbenzoate?
methyl 3-[(1-benzylpiperidine-3-carbonyl)amino]-5-fluoro-4-methylbenzoate has a molecular weight of 384.45 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-benzylpiperidine-3-carbonyl)amino]-5-fluoro-4-methylbenzoate is sourced from PubChem (CID 86878973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).