2-[1-formyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]-N,N-dimethylacetamide

C14H18F3N5O2 — CID 144984130

IUPAC2-[1-formyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CC1CN(c2ncc(C(F)(F)F)cn2)CCN1C=O
InChIInChI=1S/C14H18F3N5O2/c1-20(2)12(24)5-11-8-21(3-4-22(11)9-23)13-18-6-10(7-19-13)14(15,16)17/h6-7,9,11H,3-5,8H2,1-2H3
InChIKeyWXQZPWNQYOWHEV-UHFFFAOYSA-N
MW345.33 g/mol
LogP0.62
Rot. Bonds4

About 2-[1-formyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]-N,N-dimethylacetamide

2-[1-formyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]-N,N-dimethylacetamide (PubChem CID 144984130) has the molecular formula C14H18F3N5O2 and a molecular weight of 345.33 g/mol. Its IUPAC name is 2-[1-formyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[1-formyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]-N,N-dimethylacetamide
PubChem CID144984130
Molecular FormulaC14H18F3N5O2
Molecular Weight345.33 g/mol
Exact Mass345.14
IUPAC Name2-[1-formyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CC1CN(c2ncc(C(F)(F)F)cn2)CCN1C=O
InChIInChI=1S/C14H18F3N5O2/c1-20(2)12(24)5-11-8-21(3-4-22(11)9-23)13-18-6-10(7-19-13)14(15,16)17/h6-7,9,11H,3-5,8H2,1-2H3
InChIKeyWXQZPWNQYOWHEV-UHFFFAOYSA-N
XLogP0.62
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

US9815796, Example 203
CID 139268134
1,3-Dimethyl-4-[[2-(propylamino)pyrimidin-5-yl]methyl]piperazin-2-one
CID 56702941
2-(5-Fluoropyrimidin-2-yl)-9-methyl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one
CID 131638423
2-[2-(5-fluoropyrimidin-2-yl)-9-methyl-10-oxo-2,6,9-triazaspiro[4.5]decan-6-yl]-N,N-dimethylacetamide
CID 131647528
2-(5-Fluoropyrimidin-2-yl)-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one
CID 131653923
1-Ethyl-4-[(2-methoxypyrimidin-5-yl)methyl]piperazin-2-one
CID 131929658
4-(5-Fluoro-2-pyrimidinyl)-1-piperazinebutanal
CID 15729899
Ethyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 19023482
5-((3S)-3-{[4-(1-Methylethyl)-1-piperazinyl]carbonyl}-1-pyrrolidinyl)-2-(trifluoromethyl)pyrimidine
CID 57442308
(2S)-2-amino-3-methyl-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one;hydrochloride
CID 67530327
2-Ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 70353155
(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde
CID 90404967

Frequently Asked Questions

What is the IUPAC name of 2-[1-formyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[1-formyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]-N,N-dimethylacetamide (CID 144984130) is 2-[1-formyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[1-formyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[1-formyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]-N,N-dimethylacetamide is CN(C)C(=O)CC1CN(c2ncc(C(F)(F)F)cn2)CCN1C=O.
What is the InChIKey of 2-[1-formyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]-N,N-dimethylacetamide?
The InChIKey is WXQZPWNQYOWHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O2/c1-20(2)12(24)5-11-8-21(3-4-22(11)9-23)13-18-6-10(7-19-13)14(15,16)17/h6-7,9,11H,3-5,8H2,1-2H3.
What are the key properties of 2-[1-formyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]-N,N-dimethylacetamide?
2-[1-formyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]-N,N-dimethylacetamide has a molecular weight of 345.33 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-formyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 144984130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).