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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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).