(1-pyrimidin-2-ylpiperidin-3-yl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

C17H24F3N5O — CID 55850146

IUPAC(1-pyrimidin-2-ylpiperidin-3-yl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCCN(c2ncccn2)C1)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C17H24F3N5O/c18-17(19,20)13-23-7-3-9-24(11-10-23)15(26)14-4-1-8-25(12-14)16-21-5-2-6-22-16/h2,5-6,14H,1,3-4,7-13H2
InChIKeyUJYRTROCMAKURT-UHFFFAOYSA-N
MW371.41 g/mol
LogP1.79
Rot. Bonds3

About (1-pyrimidin-2-ylpiperidin-3-yl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

(1-pyrimidin-2-ylpiperidin-3-yl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55850146) has the molecular formula C17H24F3N5O and a molecular weight of 371.41 g/mol. Its IUPAC name is (1-pyrimidin-2-ylpiperidin-3-yl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(1-pyrimidin-2-ylpiperidin-3-yl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
PubChem CID55850146
Molecular FormulaC17H24F3N5O
Molecular Weight371.41 g/mol
Exact Mass371.19
IUPAC Name(1-pyrimidin-2-ylpiperidin-3-yl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCCN(c2ncccn2)C1)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C17H24F3N5O/c18-17(19,20)13-23-7-3-9-24(11-10-23)15(26)14-4-1-8-25(12-14)16-21-5-2-6-22-16/h2,5-6,14H,1,3-4,7-13H2
InChIKeyUJYRTROCMAKURT-UHFFFAOYSA-N
XLogP1.79
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1-pyrimidin-2-ylpiperidin-3-yl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(1-pyrimidin-2-ylpiperidine-3-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 134035000
cyclobutyl-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 78870570
2,2,2-trifluoro-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 110344246
1-[(3S)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]propan-1-one
CID 97203838
[1-(6-phenylpyridazin-3-yl)piperidin-3-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 163351464
(3,5-dimethylpiperidin-1-yl)-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 42952772
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 42952994
2,2-dimethyl-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 47985802
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 55575285
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
CID 39457692
[4-(2-hydroxyethyl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methanone
CID 110903689
1-pyrimidin-2-ylpiperidine-3-carboxylic acid;hydrochloride
CID 45075103

Frequently Asked Questions

What is the IUPAC name of (1-pyrimidin-2-ylpiperidin-3-yl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (1-pyrimidin-2-ylpiperidin-3-yl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (CID 55850146) is (1-pyrimidin-2-ylpiperidin-3-yl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (1-pyrimidin-2-ylpiperidin-3-yl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (1-pyrimidin-2-ylpiperidin-3-yl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is O=C(C1CCCN(c2ncccn2)C1)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of (1-pyrimidin-2-ylpiperidin-3-yl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is UJYRTROCMAKURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N5O/c18-17(19,20)13-23-7-3-9-24(11-10-23)15(26)14-4-1-8-25(12-14)16-21-5-2-6-22-16/h2,5-6,14H,1,3-4,7-13H2.
What are the key properties of (1-pyrimidin-2-ylpiperidin-3-yl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
(1-pyrimidin-2-ylpiperidin-3-yl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 371.41 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pyrimidin-2-ylpiperidin-3-yl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55850146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).