4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-2,5-difluorobenzamide

C14H14ClF2N3O — CID 82772011

IUPAC4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-2,5-difluorobenzamide
SMILESN#CCN1CCC(NC(=O)c2cc(F)c(Cl)cc2F)CC1
InChIInChI=1S/C14H14ClF2N3O/c15-11-8-12(16)10(7-13(11)17)14(21)19-9-1-4-20(5-2-9)6-3-18/h7-9H,1-2,4-6H2,(H,19,21)
InChIKeyYKPIDNJZJZQPAA-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.34
Rot. Bonds3

About 4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-2,5-difluorobenzamide

4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-2,5-difluorobenzamide (PubChem CID 82772011) has the molecular formula C14H14ClF2N3O and a molecular weight of 313.74 g/mol. Its IUPAC name is 4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-2,5-difluorobenzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-2,5-difluorobenzamide
PubChem CID82772011
Molecular FormulaC14H14ClF2N3O
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-2,5-difluorobenzamide
SMILESN#CCN1CCC(NC(=O)c2cc(F)c(Cl)cc2F)CC1
InChIInChI=1S/C14H14ClF2N3O/c15-11-8-12(16)10(7-13(11)17)14(21)19-9-1-4-20(5-2-9)6-3-18/h7-9H,1-2,4-6H2,(H,19,21)
InChIKeyYKPIDNJZJZQPAA-UHFFFAOYSA-N
XLogP2.34
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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]-2-fluorobenzamide
CID 60968606
N-[1-(cyanomethyl)piperidin-4-yl]-2,3-difluorobenzamide
CID 63625025
N-[1-(cyanomethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide
CID 63626427
4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbenzamide
CID 115694687
N-[1-(cyanomethyl)piperidin-4-yl]-4-fluoro-3-methylbenzamide
CID 63625209
2-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4,5-difluorobenzamide
CID 51239211
N-[1-(cyanomethyl)piperidin-4-yl]-3-fluorobenzamide
CID 63625901
4-bromo-N-[1-(cyanomethyl)piperidin-4-yl]-2-hydroxybenzamide
CID 63625545
N-[1-(cyanomethyl)piperidin-4-yl]-3,5-dimethylbenzamide
CID 63625203
4-chloro-2,5-difluoro-N-piperidin-3-ylbenzamide
CID 82771489
N-[1-(cyanomethyl)piperidin-4-yl]-2,6-dihydroxybenzamide
CID 103890464

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-2,5-difluorobenzamide?
The IUPAC name of 4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-2,5-difluorobenzamide (CID 82772011) is 4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-2,5-difluorobenzamide.
What is the SMILES notation for 4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-2,5-difluorobenzamide?
The canonical SMILES for 4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-2,5-difluorobenzamide is N#CCN1CCC(NC(=O)c2cc(F)c(Cl)cc2F)CC1.
What is the InChIKey of 4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-2,5-difluorobenzamide?
The InChIKey is YKPIDNJZJZQPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2N3O/c15-11-8-12(16)10(7-13(11)17)14(21)19-9-1-4-20(5-2-9)6-3-18/h7-9H,1-2,4-6H2,(H,19,21).
What are the key properties of 4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-2,5-difluorobenzamide?
4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-2,5-difluorobenzamide has a molecular weight of 313.74 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-2,5-difluorobenzamide is sourced from PubChem (CID 82772011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).