N-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide

C21H27FN4O2 — CID 53006548

IUPACN-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCCOCCCNC(=O)C1CCCN(c2ccnc(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C21H27FN4O2/c1-2-28-14-4-11-24-21(27)17-5-3-13-26(15-17)19-10-12-23-20(25-19)16-6-8-18(22)9-7-16/h6-10,12,17H,2-5,11,13-15H2,1H3,(H,24,27)
InChIKeyLGFOUVIKSFAZKA-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.04
Rot. Bonds8

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

N-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 53006548) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID53006548
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC NameN-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCCOCCCNC(=O)C1CCCN(c2ccnc(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C21H27FN4O2/c1-2-28-14-4-11-24-21(27)17-5-3-13-26(15-17)19-10-12-23-20(25-19)16-6-8-18(22)9-7-16/h6-10,12,17H,2-5,11,13-15H2,1H3,(H,24,27)
InChIKeyLGFOUVIKSFAZKA-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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Related Compounds

(3R)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 93065800
(3S)-N-butyl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 93065789
N-(3-methoxypropyl)-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 20933349
(3S)-N-(3-ethoxypropyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 93070704
N-butan-2-yl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53006551
(3R)-N-[(4-fluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95055755
(3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide
CID 95055741
(3S)-N-[(4-bromophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 93065835
(3S)-N-(3-phenylpropyl)-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 95070038
(3R)-N-[(2-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95069851
(3R)-N-(4-butylphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95069805
N-[3-(N-methylanilino)propyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53071435

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of N-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide (CID 53006548) is N-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for N-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide is CCOCCCNC(=O)C1CCCN(c2ccnc(-c3ccc(F)cc3)n2)C1.
What is the InChIKey of N-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is LGFOUVIKSFAZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-2-28-14-4-11-24-21(27)17-5-3-13-26(15-17)19-10-12-23-20(25-19)16-6-8-18(22)9-7-16/h6-10,12,17H,2-5,11,13-15H2,1H3,(H,24,27).
What are the key properties of N-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
N-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)pyrimidin-4-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-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 53006548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).