[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone

C24H31FN4O2 — CID 110248101

IUPAC[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
SMILESCc1nc(C2CCCN(CCOc3ccc(F)cc3)C2)ncc1C(=O)N1CCCCC1
InChIInChI=1S/C24H31FN4O2/c1-18-22(24(30)29-12-3-2-4-13-29)16-26-23(27-18)19-6-5-11-28(17-19)14-15-31-21-9-7-20(25)8-10-21/h7-10,16,19H,2-6,11-15,17H2,1H3
InChIKeyQSPYCYALQKJJKQ-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.81
Rot. Bonds6

About [2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone

[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone (PubChem CID 110248101) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is [2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
PubChem CID110248101
Molecular FormulaC24H31FN4O2
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC Name[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
SMILESCc1nc(C2CCCN(CCOc3ccc(F)cc3)C2)ncc1C(=O)N1CCCCC1
InChIInChI=1S/C24H31FN4O2/c1-18-22(24(30)29-12-3-2-4-13-29)16-26-23(27-18)19-6-5-11-28(17-19)14-15-31-21-9-7-20(25)8-10-21/h7-10,16,19H,2-6,11-15,17H2,1H3
InChIKeyQSPYCYALQKJJKQ-UHFFFAOYSA-N
XLogP3.81
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3S)-1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone
CID 92639517
[2-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
CID 110248076
2-(4-fluorophenoxy)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110247587
2-methoxy-1-[3-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110248077
[4-methyl-2-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 92639352
[2-[1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-3-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 110084751
[3-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 110248102
4-[(3S)-3-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]-4-oxobutanamide
CID 92639381
3-(4-methoxyphenyl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92637856
3-(4-chlorophenoxy)-1-[(2R)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92637367
[2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
CID 110084764
3-(4-fluorophenyl)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 110247872

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone (CID 110248101) is [2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone is Cc1nc(C2CCCN(CCOc3ccc(F)cc3)C2)ncc1C(=O)N1CCCCC1.
What is the InChIKey of [2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone?
The InChIKey is QSPYCYALQKJJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O2/c1-18-22(24(30)29-12-3-2-4-13-29)16-26-23(27-18)19-6-5-11-28(17-19)14-15-31-21-9-7-20(25)8-10-21/h7-10,16,19H,2-6,11-15,17H2,1H3.
What are the key properties of [2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone?
[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone has a molecular weight of 426.54 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 110248101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).