N-[1-(cyanomethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide

C15H18FN3O — CID 63626427

IUPACN-[1-(cyanomethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide
SMILESCc1ccc(F)cc1C(=O)NC1CCN(CC#N)CC1
InChIInChI=1S/C15H18FN3O/c1-11-2-3-12(16)10-14(11)15(20)18-13-4-7-19(8-5-13)9-6-17/h2-3,10,13H,4-5,7-9H2,1H3,(H,18,20)
InChIKeyFORRUEIPVMYTMV-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.85
Rot. Bonds3

About N-[1-(cyanomethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide

N-[1-(cyanomethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide (PubChem CID 63626427) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is N-[1-(cyanomethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-(cyanomethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide
PubChem CID63626427
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC NameN-[1-(cyanomethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide
SMILESCc1ccc(F)cc1C(=O)NC1CCN(CC#N)CC1
InChIInChI=1S/C15H18FN3O/c1-11-2-3-12(16)10-14(11)15(20)18-13-4-7-19(8-5-13)9-6-17/h2-3,10,13H,4-5,7-9H2,1H3,(H,18,20)
InChIKeyFORRUEIPVMYTMV-UHFFFAOYSA-N
XLogP1.85
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-[1-(cyanomethyl)piperidin-4-yl]-2,4-difluorobenzamide
CID 63625204
N-[1-(cyanomethyl)piperidin-4-yl]-4-fluoro-3-methylbenzamide
CID 63625209
N-[1-(cyanomethyl)piperidin-4-yl]-3-fluorobenzamide
CID 63625901
N-[1-(cyanomethyl)piperidin-4-yl]-2-fluorobenzamide
CID 60968606
N-[1-(cyanomethyl)piperidin-4-yl]-2,3-difluorobenzamide
CID 63625025
4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-2,5-difluorobenzamide
CID 82772011
N-[1-(cyanomethyl)piperidin-4-yl]-3,5-dimethylbenzamide
CID 63625203
4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbenzamide
CID 115694687
4-bromo-N-[1-(cyanomethyl)piperidin-4-yl]-2-hydroxybenzamide
CID 63625545
N-[1-(cyanomethyl)piperidin-4-yl]-2-hydroxy-5-methoxybenzamide
CID 63626426
5-fluoro-2-methyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119389522
N-[1-(cyanomethyl)piperidin-4-yl]-3-methylpyridine-2-carboxamide
CID 63627666

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide?
The IUPAC name of N-[1-(cyanomethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide (CID 63626427) is N-[1-(cyanomethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[1-(cyanomethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide?
The canonical SMILES for N-[1-(cyanomethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide is Cc1ccc(F)cc1C(=O)NC1CCN(CC#N)CC1.
What is the InChIKey of N-[1-(cyanomethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide?
The InChIKey is FORRUEIPVMYTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O/c1-11-2-3-12(16)10-14(11)15(20)18-13-4-7-19(8-5-13)9-6-17/h2-3,10,13H,4-5,7-9H2,1H3,(H,18,20).
What are the key properties of N-[1-(cyanomethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide?
N-[1-(cyanomethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide has a molecular weight of 275.33 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide is sourced from PubChem (CID 63626427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).