3-cyano-N-[3-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propyl]benzamide

C24H28FN3O2 — CID 57403173

IUPAC3-cyano-N-[3-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propyl]benzamide
SMILESC1CN(CCC1COCC2=CC=C(C=C2)F)CCCNC(=O)C3=CC=CC(=C3)C#N
InChIInChI=1S/C24H28FN3O2/c25-23-7-5-19(6-8-23)17-30-18-20-9-13-28(14-10-20)12-2-11-27-24(29)22-4-1-3-21(15-22)16-26/h1,3-8,15,20H,2,9-14,17-18H2,(H,27,29)
InChIKeyGQSLIZWVXZXWJO-UHFFFAOYSA-N
MW409.50 g/mol
LogP3.50
Rot. Bonds9

About 3-cyano-N-[3-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propyl]benzamide

3-cyano-N-[3-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propyl]benzamide (PubChem CID 57403173) has the molecular formula C24H28FN3O2 and a molecular weight of 409.50 g/mol. Its IUPAC name is 3-cyano-N-[3-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[3-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propyl]benzamide
PubChem CID57403173
Molecular FormulaC24H28FN3O2
Molecular Weight409.50 g/mol
Exact Mass409.22
IUPAC Name3-cyano-N-[3-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propyl]benzamide
SMILESC1CN(CCC1COCC2=CC=C(C=C2)F)CCCNC(=O)C3=CC=CC(=C3)C#N
InChIInChI=1S/C24H28FN3O2/c25-23-7-5-19(6-8-23)17-30-18-20-9-13-28(14-10-20)12-2-11-27-24(29)22-4-1-3-21(15-22)16-26/h1,3-8,15,20H,2,9-14,17-18H2,(H,27,29)
InChIKeyGQSLIZWVXZXWJO-UHFFFAOYSA-N
XLogP3.50
TPSA65.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity562

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propyl]benzamide?
The IUPAC name of 3-cyano-N-[3-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propyl]benzamide (CID 57403173) is 3-cyano-N-[3-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propyl]benzamide.
What is the SMILES notation for 3-cyano-N-[3-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propyl]benzamide?
The canonical SMILES for 3-cyano-N-[3-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propyl]benzamide is C1CN(CCC1COCC2=CC=C(C=C2)F)CCCNC(=O)C3=CC=CC(=C3)C#N.
What is the InChIKey of 3-cyano-N-[3-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propyl]benzamide?
The InChIKey is GQSLIZWVXZXWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2/c25-23-7-5-19(6-8-23)17-30-18-20-9-13-28(14-10-20)12-2-11-27-24(29)22-4-1-3-21(15-22)16-26/h1,3-8,15,20H,2,9-14,17-18H2,(H,27,29).
What are the key properties of 3-cyano-N-[3-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propyl]benzamide?
3-cyano-N-[3-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propyl]benzamide has a molecular weight of 409.50 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propyl]benzamide is sourced from PubChem (CID 57403173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).