2-(4-fluorophenyl)-2-piperidin-1-yl-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone

C22H28FN5O — CID 131939688

IUPAC2-(4-fluorophenyl)-2-piperidin-1-yl-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
SMILESO=C(C(c1ccc(F)cc1)N1CCCCC1)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C22H28FN5O/c23-19-8-6-18(7-9-19)20(26-12-2-1-3-13-26)21(29)27-14-5-15-28(17-16-27)22-24-10-4-11-25-22/h4,6-11,20H,1-3,5,12-17H2
InChIKeyUSVSPCKHQKPDCY-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.88
Rot. Bonds4

About 2-(4-fluorophenyl)-2-piperidin-1-yl-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone

2-(4-fluorophenyl)-2-piperidin-1-yl-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone (PubChem CID 131939688) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-piperidin-1-yl-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-piperidin-1-yl-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
PubChem CID131939688
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name2-(4-fluorophenyl)-2-piperidin-1-yl-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
SMILESO=C(C(c1ccc(F)cc1)N1CCCCC1)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C22H28FN5O/c23-19-8-6-18(7-9-19)20(26-12-2-1-3-13-26)21(29)27-14-5-15-28(17-16-27)22-24-10-4-11-25-22/h4,6-11,20H,1-3,5,12-17H2
InChIKeyUSVSPCKHQKPDCY-UHFFFAOYSA-N
XLogP2.88
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-fluorophenyl)-2-piperidin-1-yl-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone with MolForge

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Related Compounds

2-phenyl-1-piperidin-1-yl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 78738418
2-phenyl-1-piperidin-1-yl-2-pyrrolidin-1-ylethanone
CID 47010733
3-(4-fluorophenyl)-4-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one
CID 110355854
(4-pyrimidin-2-ylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987866
2-(4-fluorophenyl)-2-pyrrolidin-1-ylacetamide
CID 82114619
2,2-diphenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 3636025
(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
CID 97190102
phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 39998474
azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone
CID 109055810
(2S)-2-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetamide
CID 30807703
3-(4-fluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 112789374
2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
CID 45491365

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-piperidin-1-yl-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(4-fluorophenyl)-2-piperidin-1-yl-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone (CID 131939688) is 2-(4-fluorophenyl)-2-piperidin-1-yl-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-2-piperidin-1-yl-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-2-piperidin-1-yl-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone is O=C(C(c1ccc(F)cc1)N1CCCCC1)N1CCCN(c2ncccn2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-2-piperidin-1-yl-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone?
The InChIKey is USVSPCKHQKPDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O/c23-19-8-6-18(7-9-19)20(26-12-2-1-3-13-26)21(29)27-14-5-15-28(17-16-27)22-24-10-4-11-25-22/h4,6-11,20H,1-3,5,12-17H2.
What are the key properties of 2-(4-fluorophenyl)-2-piperidin-1-yl-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone?
2-(4-fluorophenyl)-2-piperidin-1-yl-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone has a molecular weight of 397.50 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-piperidin-1-yl-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 131939688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).