2-chloro-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-6-fluorobenzamide

C16H17ClFN3O2 — CID 108922186

IUPAC2-chloro-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-6-fluorobenzamide
SMILESN#CCC(=O)N1CCC(CNC(=O)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C16H17ClFN3O2/c17-12-2-1-3-13(18)15(12)16(23)20-10-11-5-8-21(9-6-11)14(22)4-7-19/h1-3,11H,4-6,8-10H2,(H,20,23)
InChIKeyNVIBIZXGOINZJA-UHFFFAOYSA-N
MW337.78 g/mol
LogP2.36
Rot. Bonds4

About 2-chloro-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-6-fluorobenzamide

2-chloro-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-6-fluorobenzamide (PubChem CID 108922186) has the molecular formula C16H17ClFN3O2 and a molecular weight of 337.78 g/mol. Its IUPAC name is 2-chloro-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-6-fluorobenzamide
PubChem CID108922186
Molecular FormulaC16H17ClFN3O2
Molecular Weight337.78 g/mol
Exact Mass337.10
IUPAC Name2-chloro-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-6-fluorobenzamide
SMILESN#CCC(=O)N1CCC(CNC(=O)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C16H17ClFN3O2/c17-12-2-1-3-13(18)15(12)16(23)20-10-11-5-8-21(9-6-11)14(22)4-7-19/h1-3,11H,4-6,8-10H2,(H,20,23)
InChIKeyNVIBIZXGOINZJA-UHFFFAOYSA-N
XLogP2.36
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[(4-chlorocyclohexyl)methyl]-6-fluorobenzamide
CID 114147976
2-bromo-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]benzamide
CID 108921968
2-chloro-6-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 86263563
2-chloro-6-fluoro-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895942
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide
CID 108922184
2-chloro-N-[(3-chlorocyclopentyl)methyl]-6-fluorobenzamide
CID 114147100
2-chloro-N-(cyanomethyl)-6-fluorobenzamide
CID 60894493
N-[(1-cyclopentylpiperidin-4-yl)methyl]-2,6-difluorobenzamide
CID 16895608
3-(3-chlorophenyl)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]propanamide
CID 108922236
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(4-methylphenyl)acetamide
CID 108922214
2-chloro-6-fluoro-N-[2-[4-[(2-fluorobenzoyl)amino]piperidin-1-yl]-2-oxoethyl]benzamide
CID 86898999
2-chloro-N-[2-(cyclopropylamino)ethyl]-6-fluorobenzamide
CID 62664556

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-6-fluorobenzamide (CID 108922186) is 2-chloro-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-6-fluorobenzamide is N#CCC(=O)N1CCC(CNC(=O)c2c(F)cccc2Cl)CC1.
What is the InChIKey of 2-chloro-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-6-fluorobenzamide?
The InChIKey is NVIBIZXGOINZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O2/c17-12-2-1-3-13(18)15(12)16(23)20-10-11-5-8-21(9-6-11)14(22)4-7-19/h1-3,11H,4-6,8-10H2,(H,20,23).
What are the key properties of 2-chloro-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-6-fluorobenzamide?
2-chloro-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-6-fluorobenzamide has a molecular weight of 337.78 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-6-fluorobenzamide is sourced from PubChem (CID 108922186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).