phenyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

C22H17F6N5O3 — CID 175528549

IUPACphenyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCN(c2ncc(C(F)(F)F)cn2)C(c2c[nH]c(=O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C22H17F6N5O3/c23-21(24,25)14-10-30-19(31-11-14)33-7-6-32(20(35)36-15-4-2-1-3-5-15)12-17(33)13-8-16(22(26,27)28)18(34)29-9-13/h1-5,8-11,17H,6-7,12H2,(H,29,34)
InChIKeyOSLJSHXNTXPGFW-UHFFFAOYSA-N
MW513.40 g/mol
LogP4.26
Rot. Bonds3

About phenyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

phenyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 175528549) has the molecular formula C22H17F6N5O3 and a molecular weight of 513.40 g/mol. Its IUPAC name is phenyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID175528549
Molecular FormulaC22H17F6N5O3
Molecular Weight513.40 g/mol
Exact Mass513.12
IUPAC Namephenyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCN(c2ncc(C(F)(F)F)cn2)C(c2c[nH]c(=O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C22H17F6N5O3/c23-21(24,25)14-10-30-19(31-11-14)33-7-6-32(20(35)36-15-4-2-1-3-5-15)12-17(33)13-8-16(22(26,27)28)18(34)29-9-13/h1-5,8-11,17H,6-7,12H2,(H,29,34)
InChIKeyOSLJSHXNTXPGFW-UHFFFAOYSA-N
XLogP4.26
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one
CID 171492820
2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442797
5-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one
CID 167442970
[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-propan-2-ylpiperazine-1-carboxylate
CID 175528523
tert-butyl (3S)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442298
benzyl (10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 166082658
(3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 174238663
1-(1-oxo-2H-isoquinolin-4-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167443006
3-[(2R,4R)-4-(3-chlorophenoxy)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167228930
5-methyl-N-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 175555798
3-[(2R,4S)-4-hydroxy-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167229131
3-[(2S)-2-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167228854

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of phenyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 175528549) is phenyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for phenyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for phenyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is O=C(Oc1ccccc1)N1CCN(c2ncc(C(F)(F)F)cn2)C(c2c[nH]c(=O)c(C(F)(F)F)c2)C1.
What is the InChIKey of phenyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is OSLJSHXNTXPGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6N5O3/c23-21(24,25)14-10-30-19(31-11-14)33-7-6-32(20(35)36-15-4-2-1-3-5-15)12-17(33)13-8-16(22(26,27)28)18(34)29-9-13/h1-5,8-11,17H,6-7,12H2,(H,29,34).
What are the key properties of phenyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
phenyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 513.40 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 175528549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).