1-(4-cyano-2-fluorophenyl)-N-[2-(propanoylamino)ethyl]piperidine-4-carboxamide

C18H23FN4O2 — CID 166286739

IUPAC1-(4-cyano-2-fluorophenyl)-N-[2-(propanoylamino)ethyl]piperidine-4-carboxamide
SMILESCCC(=O)NCCNC(=O)C1CCN(c2ccc(C#N)cc2F)CC1
InChIInChI=1S/C18H23FN4O2/c1-2-17(24)21-7-8-22-18(25)14-5-9-23(10-6-14)16-4-3-13(12-20)11-15(16)19/h3-4,11,14H,2,5-10H2,1H3,(H,21,24)(H,22,25)
InChIKeyUIXHFFYPTVXZLL-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.56
Rot. Bonds6

About 1-(4-cyano-2-fluorophenyl)-N-[2-(propanoylamino)ethyl]piperidine-4-carboxamide

1-(4-cyano-2-fluorophenyl)-N-[2-(propanoylamino)ethyl]piperidine-4-carboxamide (PubChem CID 166286739) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-(4-cyano-2-fluorophenyl)-N-[2-(propanoylamino)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-cyano-2-fluorophenyl)-N-[2-(propanoylamino)ethyl]piperidine-4-carboxamide
PubChem CID166286739
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name1-(4-cyano-2-fluorophenyl)-N-[2-(propanoylamino)ethyl]piperidine-4-carboxamide
SMILESCCC(=O)NCCNC(=O)C1CCN(c2ccc(C#N)cc2F)CC1
InChIInChI=1S/C18H23FN4O2/c1-2-17(24)21-7-8-22-18(25)14-5-9-23(10-6-14)16-4-3-13(12-20)11-15(16)19/h3-4,11,14H,2,5-10H2,1H3,(H,21,24)(H,22,25)
InChIKeyUIXHFFYPTVXZLL-UHFFFAOYSA-N
XLogP1.56
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-cyano-2-fluorophenyl)-N-[(1-fluorocyclopentyl)methyl]piperidine-4-carboxamide
CID 155946287
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986
1-(4-cyano-2-fluorophenyl)-N-(4-ethyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 167912663
1-(4-cyano-2,6-difluorophenyl)-N-ethylpiperidine-4-carboxamide
CID 167966784
1-(4-cyano-2-fluorophenyl)-N-[[1-(3-fluorophenyl)cyclopropyl]methyl]piperidine-4-carboxamide
CID 155945961
ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814
4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-3-fluorobenzonitrile
CID 94817550
1-[2-cyano-4-(trifluoromethyl)phenyl]-N-propylpiperidine-4-carboxamide
CID 133373440
3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile
CID 62663101
1-(4-cyano-2-fluorophenyl)-N-(2-cyclopropyl-3-pyridinyl)piperidine-4-carboxamide
CID 155954791
N-butyl-1-(2-fluorophenyl)piperidine-4-carboxamide
CID 17152559
4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
CID 6486813

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-2-fluorophenyl)-N-[2-(propanoylamino)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-cyano-2-fluorophenyl)-N-[2-(propanoylamino)ethyl]piperidine-4-carboxamide (CID 166286739) is 1-(4-cyano-2-fluorophenyl)-N-[2-(propanoylamino)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-cyano-2-fluorophenyl)-N-[2-(propanoylamino)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-cyano-2-fluorophenyl)-N-[2-(propanoylamino)ethyl]piperidine-4-carboxamide is CCC(=O)NCCNC(=O)C1CCN(c2ccc(C#N)cc2F)CC1.
What is the InChIKey of 1-(4-cyano-2-fluorophenyl)-N-[2-(propanoylamino)ethyl]piperidine-4-carboxamide?
The InChIKey is UIXHFFYPTVXZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-2-17(24)21-7-8-22-18(25)14-5-9-23(10-6-14)16-4-3-13(12-20)11-15(16)19/h3-4,11,14H,2,5-10H2,1H3,(H,21,24)(H,22,25).
What are the key properties of 1-(4-cyano-2-fluorophenyl)-N-[2-(propanoylamino)ethyl]piperidine-4-carboxamide?
1-(4-cyano-2-fluorophenyl)-N-[2-(propanoylamino)ethyl]piperidine-4-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-2-fluorophenyl)-N-[2-(propanoylamino)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 166286739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).