N-(3-ethoxypropyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide

C21H27FN4O2 — CID 53107073

IUPACN-(3-ethoxypropyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCCOCCCNC(=O)C1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1
InChIInChI=1S/C21H27FN4O2/c1-2-28-11-5-9-23-20(27)17-7-4-10-26(15-17)21-24-13-18(14-25-21)16-6-3-8-19(22)12-16/h3,6,8,12-14,17H,2,4-5,7,9-11,15H2,1H3,(H,23,27)
InChIKeyNJFIXHRFGYICRW-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.04
Rot. Bonds8

About N-(3-ethoxypropyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide

N-(3-ethoxypropyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 53107073) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID53107073
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC NameN-(3-ethoxypropyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCCOCCCNC(=O)C1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1
InChIInChI=1S/C21H27FN4O2/c1-2-28-11-5-9-23-20(27)17-7-4-10-26(15-17)21-24-13-18(14-25-21)16-6-3-8-19(22)12-16/h3,6,8,12-14,17H,2,4-5,7,9-11,15H2,1H3,(H,23,27)
InChIKeyNJFIXHRFGYICRW-UHFFFAOYSA-N
XLogP3.04
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.04
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 N-(3-ethoxypropyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of N-(3-ethoxypropyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide (CID 53107073) is N-(3-ethoxypropyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-(3-ethoxypropyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N-(3-ethoxypropyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide is CCOCCCNC(=O)C1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1.
What is the InChIKey of N-(3-ethoxypropyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is NJFIXHRFGYICRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-2-28-11-5-9-23-20(27)17-7-4-10-26(15-17)21-24-13-18(14-25-21)16-6-3-8-19(22)12-16/h3,6,8,12-14,17H,2,4-5,7,9-11,15H2,1H3,(H,23,27).
What are the key properties of N-(3-ethoxypropyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
N-(3-ethoxypropyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 386.47 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 53107073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).