6-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione

C16H14ClF3N4O3 — CID 156905883

IUPAC6-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione
SMILESO=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H14ClF3N4O3/c17-11-2-1-9(7-10(11)16(18,19)20)23-3-5-24(6-4-23)14(26)12-8-13(25)22-15(27)21-12/h1-2,7-8H,3-6H2,(H2,21,22,25,27)
InChIKeyCVDMNVBBLCPUMH-UHFFFAOYSA-N
MW402.76 g/mol
LogP1.70
Rot. Bonds2

About 6-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione

6-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione (PubChem CID 156905883) has the molecular formula C16H14ClF3N4O3 and a molecular weight of 402.76 g/mol. Its IUPAC name is 6-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione
PubChem CID156905883
Molecular FormulaC16H14ClF3N4O3
Molecular Weight402.76 g/mol
Exact Mass402.07
IUPAC Name6-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione
SMILESO=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H14ClF3N4O3/c17-11-2-1-9(7-10(11)16(18,19)20)23-3-5-24(6-4-23)14(26)12-8-13(25)22-15(27)21-12/h1-2,7-8H,3-6H2,(H2,21,22,25,27)
InChIKeyCVDMNVBBLCPUMH-UHFFFAOYSA-N
XLogP1.70
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.76
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Chloro-3-(trifluoromethyl)phenyl)-5,5-dimethyl-2,4-imidazolidinedione
CID 3054078
6-[4-(3,5-dichloro-4-methylphenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
CID 156905881
3-Acetylamino-9-aza-bicyclo[3.3.1]nonane-9-carboxylic acid (4-chloro-3-trifluoromethyl-phenyl)-amide
CID 647120
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-2-(1-piperidinyl)acetamide
CID 2200094
1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49783426
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]piperazine-1-carboxamide
CID 57656749
6-{4-[3-chloro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione
CID 156905885
2-[(4E)-4-[(4-chlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2062489
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 2100439
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-ethylacetamide
CID 3925054
2-[(4Z)-4-[(4-chlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 5630088
6-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
CID 7080710

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione (CID 156905883) is 6-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione is O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 6-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is CVDMNVBBLCPUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4O3/c17-11-2-1-9(7-10(11)16(18,19)20)23-3-5-24(6-4-23)14(26)12-8-13(25)22-15(27)21-12/h1-2,7-8H,3-6H2,(H2,21,22,25,27).
What are the key properties of 6-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione?
6-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 402.76 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 156905883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).