N-butyl-N-ethyl-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide

C22H29FN4O — CID 53010280

IUPACN-butyl-N-ethyl-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCCCCN(CC)C(=O)C1CCCN(c2ncc(-c3ccc(F)cc3)cn2)C1
InChIInChI=1S/C22H29FN4O/c1-3-5-12-26(4-2)21(28)18-7-6-13-27(16-18)22-24-14-19(15-25-22)17-8-10-20(23)11-9-17/h8-11,14-15,18H,3-7,12-13,16H2,1-2H3
InChIKeyKLLOJOSHUILHEI-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.15
Rot. Bonds7

About N-butyl-N-ethyl-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide

N-butyl-N-ethyl-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 53010280) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is N-butyl-N-ethyl-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-N-ethyl-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID53010280
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC NameN-butyl-N-ethyl-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCCCCN(CC)C(=O)C1CCCN(c2ncc(-c3ccc(F)cc3)cn2)C1
InChIInChI=1S/C22H29FN4O/c1-3-5-12-26(4-2)21(28)18-7-6-13-27(16-18)22-24-14-19(15-25-22)17-8-10-20(23)11-9-17/h8-11,14-15,18H,3-7,12-13,16H2,1-2H3
InChIKeyKLLOJOSHUILHEI-UHFFFAOYSA-N
XLogP4.15
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of N-butyl-N-ethyl-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide (CID 53010280) is N-butyl-N-ethyl-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-butyl-N-ethyl-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N-butyl-N-ethyl-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide is CCCCN(CC)C(=O)C1CCCN(c2ncc(-c3ccc(F)cc3)cn2)C1.
What is the InChIKey of N-butyl-N-ethyl-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is KLLOJOSHUILHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-3-5-12-26(4-2)21(28)18-7-6-13-27(16-18)22-24-14-19(15-25-22)17-8-10-20(23)11-9-17/h8-11,14-15,18H,3-7,12-13,16H2,1-2H3.
What are the key properties of N-butyl-N-ethyl-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
N-butyl-N-ethyl-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 384.50 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 53010280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).