3-benzyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione

C22H21F3N4O2 — CID 45382277

IUPAC3-benzyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)17-7-4-8-18(13-17)27-9-11-28(12-10-27)19-14-20(30)29(21(31)26-19)15-16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,26,31)
InChIKeyHAVFCHQKNRKYQG-UHFFFAOYSA-N
MW430.43 g/mol
LogP2.93
Rot. Bonds4

About 3-benzyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione

3-benzyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione (PubChem CID 45382277) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 3-benzyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione
PubChem CID45382277
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name3-benzyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)17-7-4-8-18(13-17)27-9-11-28(12-10-27)19-14-20(30)29(21(31)26-19)15-16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,26,31)
InChIKeyHAVFCHQKNRKYQG-UHFFFAOYSA-N
XLogP2.93
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-prop-2-enyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione
CID 45382279
1-ethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 46937223
1-[(4-methoxyphenyl)methyl]-3-[(4-phenylphenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 53346543
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1H-benzimidazol-2-one
CID 23369442
1-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 76852194
1-(4-phenylbutan-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 2846572
butanedioic acid;3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one
CID 67438820
2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135569887
2,3-dihydroxybutanedioic acid;bis(3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one)
CID 11629377
2-benzylsulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 4177185
3-benzyl-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 2545714

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-benzyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione (CID 45382277) is 3-benzyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-benzyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione is O=c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is HAVFCHQKNRKYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c23-22(24,25)17-7-4-8-18(13-17)27-9-11-28(12-10-27)19-14-20(30)29(21(31)26-19)15-16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,26,31).
What are the key properties of 3-benzyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione?
3-benzyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 430.43 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 45382277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).