N-[3-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]propyl]-N-(oxan-4-yl)formamide

C21H28FN3O2 — CID 143229551

IUPACN-[3-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]propyl]-N-(oxan-4-yl)formamide
SMILESN#Cc1ccc(N2CCCC(CCCN(C=O)C3CCOCC3)C2)c(F)c1
InChIInChI=1S/C21H28FN3O2/c22-20-13-18(14-23)5-6-21(20)24-9-1-3-17(15-24)4-2-10-25(16-26)19-7-11-27-12-8-19/h5-6,13,16-17,19H,1-4,7-12,15H2
InChIKeyBPTRNAASAGTDPP-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.33
Rot. Bonds7

About N-[3-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]propyl]-N-(oxan-4-yl)formamide

N-[3-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]propyl]-N-(oxan-4-yl)formamide (PubChem CID 143229551) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is N-[3-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]propyl]-N-(oxan-4-yl)formamide.

Molecular Properties

Compound NameN-[3-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]propyl]-N-(oxan-4-yl)formamide
PubChem CID143229551
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC NameN-[3-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]propyl]-N-(oxan-4-yl)formamide
SMILESN#Cc1ccc(N2CCCC(CCCN(C=O)C3CCOCC3)C2)c(F)c1
InChIInChI=1S/C21H28FN3O2/c22-20-13-18(14-23)5-6-21(20)24-9-1-3-17(15-24)4-2-10-25(16-26)19-7-11-27-12-8-19/h5-6,13,16-17,19H,1-4,7-12,15H2
InChIKeyBPTRNAASAGTDPP-UHFFFAOYSA-N
XLogP3.33
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]propyl]-N-(oxan-4-yl)formamide?
The IUPAC name of N-[3-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]propyl]-N-(oxan-4-yl)formamide (CID 143229551) is N-[3-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]propyl]-N-(oxan-4-yl)formamide.
What is the SMILES notation for N-[3-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]propyl]-N-(oxan-4-yl)formamide?
The canonical SMILES for N-[3-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]propyl]-N-(oxan-4-yl)formamide is N#Cc1ccc(N2CCCC(CCCN(C=O)C3CCOCC3)C2)c(F)c1.
What is the InChIKey of N-[3-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]propyl]-N-(oxan-4-yl)formamide?
The InChIKey is BPTRNAASAGTDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2/c22-20-13-18(14-23)5-6-21(20)24-9-1-3-17(15-24)4-2-10-25(16-26)19-7-11-27-12-8-19/h5-6,13,16-17,19H,1-4,7-12,15H2.
What are the key properties of N-[3-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]propyl]-N-(oxan-4-yl)formamide?
N-[3-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]propyl]-N-(oxan-4-yl)formamide has a molecular weight of 373.47 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]propyl]-N-(oxan-4-yl)formamide is sourced from PubChem (CID 143229551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).