2-(4-fluorophenoxy)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone

C23H27FN4O3 — CID 110247587

IUPAC2-(4-fluorophenoxy)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCc1nc(C2CCCN2C(=O)COc2ccc(F)cc2)ncc1C(=O)N1CCCCC1
InChIInChI=1S/C23H27FN4O3/c1-16-19(23(30)27-11-3-2-4-12-27)14-25-22(26-16)20-6-5-13-28(20)21(29)15-31-18-9-7-17(24)8-10-18/h7-10,14,20H,2-6,11-13,15H2,1H3
InChIKeyCTNHSADPZIZTSO-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.29
Rot. Bonds5

About 2-(4-fluorophenoxy)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone

2-(4-fluorophenoxy)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 110247587) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID110247587
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Name2-(4-fluorophenoxy)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCc1nc(C2CCCN2C(=O)COc2ccc(F)cc2)ncc1C(=O)N1CCCCC1
InChIInChI=1S/C23H27FN4O3/c1-16-19(23(30)27-11-3-2-4-12-27)14-25-22(26-16)20-6-5-13-28(20)21(29)15-31-18-9-7-17(24)8-10-18/h7-10,14,20H,2-6,11-13,15H2,1H3
InChIKeyCTNHSADPZIZTSO-UHFFFAOYSA-N
XLogP3.29
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-difluorophenoxy)-1-[(2S)-2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 92637446
3-(4-fluorophenyl)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 110247872
2-methoxy-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110247862
3-(4-chlorophenoxy)-1-[(2R)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92637367
1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
CID 92637353
N-benzyl-2-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 92637069
1-[2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-propoxyphenyl)ethanone
CID 110247577
4-(2-fluorophenoxy)-1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 92637374
[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
CID 110248101
(5-fluoro-1H-indol-2-yl)-[(2S)-2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92639956
(4-fluorophenyl)-[(2R)-2-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92636277
[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 110248963

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenoxy)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (CID 110247587) is 2-(4-fluorophenoxy)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenoxy)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenoxy)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is Cc1nc(C2CCCN2C(=O)COc2ccc(F)cc2)ncc1C(=O)N1CCCCC1.
What is the InChIKey of 2-(4-fluorophenoxy)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is CTNHSADPZIZTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-16-19(23(30)27-11-3-2-4-12-27)14-25-22(26-16)20-6-5-13-28(20)21(29)15-31-18-9-7-17(24)8-10-18/h7-10,14,20H,2-6,11-13,15H2,1H3.
What are the key properties of 2-(4-fluorophenoxy)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
2-(4-fluorophenoxy)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 426.49 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110247587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).