N-benzyl-1-(2-cyano-4-fluorophenyl)-N-[2-(methylamino)-2-oxoethyl]piperidine-4-carboxamide

C23H25FN4O2 — CID 167874595

IUPACN-benzyl-1-(2-cyano-4-fluorophenyl)-N-[2-(methylamino)-2-oxoethyl]piperidine-4-carboxamide
SMILESCNC(=O)CN(Cc1ccccc1)C(=O)C1CCN(c2ccc(F)cc2C#N)CC1
InChIInChI=1S/C23H25FN4O2/c1-26-22(29)16-28(15-17-5-3-2-4-6-17)23(30)18-9-11-27(12-10-18)21-8-7-20(24)13-19(21)14-25/h2-8,13,18H,9-12,15-16H2,1H3,(H,26,29)
InChIKeyBIDJHINAFJWFDJ-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.69
Rot. Bonds6

About N-benzyl-1-(2-cyano-4-fluorophenyl)-N-[2-(methylamino)-2-oxoethyl]piperidine-4-carboxamide

N-benzyl-1-(2-cyano-4-fluorophenyl)-N-[2-(methylamino)-2-oxoethyl]piperidine-4-carboxamide (PubChem CID 167874595) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is N-benzyl-1-(2-cyano-4-fluorophenyl)-N-[2-(methylamino)-2-oxoethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(2-cyano-4-fluorophenyl)-N-[2-(methylamino)-2-oxoethyl]piperidine-4-carboxamide
PubChem CID167874595
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC NameN-benzyl-1-(2-cyano-4-fluorophenyl)-N-[2-(methylamino)-2-oxoethyl]piperidine-4-carboxamide
SMILESCNC(=O)CN(Cc1ccccc1)C(=O)C1CCN(c2ccc(F)cc2C#N)CC1
InChIInChI=1S/C23H25FN4O2/c1-26-22(29)16-28(15-17-5-3-2-4-6-17)23(30)18-9-11-27(12-10-18)21-8-7-20(24)13-19(21)14-25/h2-8,13,18H,9-12,15-16H2,1H3,(H,26,29)
InChIKeyBIDJHINAFJWFDJ-UHFFFAOYSA-N
XLogP2.69
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(2-cyano-4-fluorophenyl)-N-[2-(methylamino)-2-oxoethyl]piperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-(2-cyano-4-fluorophenyl)-N-[2-(methylamino)-2-oxoethyl]piperidine-4-carboxamide (CID 167874595) is N-benzyl-1-(2-cyano-4-fluorophenyl)-N-[2-(methylamino)-2-oxoethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-(2-cyano-4-fluorophenyl)-N-[2-(methylamino)-2-oxoethyl]piperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-(2-cyano-4-fluorophenyl)-N-[2-(methylamino)-2-oxoethyl]piperidine-4-carboxamide is CNC(=O)CN(Cc1ccccc1)C(=O)C1CCN(c2ccc(F)cc2C#N)CC1.
What is the InChIKey of N-benzyl-1-(2-cyano-4-fluorophenyl)-N-[2-(methylamino)-2-oxoethyl]piperidine-4-carboxamide?
The InChIKey is BIDJHINAFJWFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-26-22(29)16-28(15-17-5-3-2-4-6-17)23(30)18-9-11-27(12-10-18)21-8-7-20(24)13-19(21)14-25/h2-8,13,18H,9-12,15-16H2,1H3,(H,26,29).
What are the key properties of N-benzyl-1-(2-cyano-4-fluorophenyl)-N-[2-(methylamino)-2-oxoethyl]piperidine-4-carboxamide?
N-benzyl-1-(2-cyano-4-fluorophenyl)-N-[2-(methylamino)-2-oxoethyl]piperidine-4-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(2-cyano-4-fluorophenyl)-N-[2-(methylamino)-2-oxoethyl]piperidine-4-carboxamide is sourced from PubChem (CID 167874595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).