ethyl 2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

C19H19F6N5O3 — CID 175528550

IUPACethyl 2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1c1cnc(OC)c(C(F)(F)F)c1
InChIInChI=1S/C19H19F6N5O3/c1-3-33-17(31)30-5-4-29(16-27-8-12(9-28-16)18(20,21)22)10-14(30)11-6-13(19(23,24)25)15(32-2)26-7-11/h6-9,14H,3-5,10H2,1-2H3
InChIKeyYNIXXTJTGKLOPR-UHFFFAOYSA-N
MW479.38 g/mol
LogP3.94
Rot. Bonds4

About ethyl 2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

ethyl 2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 175528550) has the molecular formula C19H19F6N5O3 and a molecular weight of 479.38 g/mol. Its IUPAC name is ethyl 2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID175528550
Molecular FormulaC19H19F6N5O3
Molecular Weight479.38 g/mol
Exact Mass479.14
IUPAC Nameethyl 2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1c1cnc(OC)c(C(F)(F)F)c1
InChIInChI=1S/C19H19F6N5O3/c1-3-33-17(31)30-5-4-29(16-27-8-12(9-28-16)18(20,21)22)10-14(30)11-6-13(19(23,24)25)15(32-2)26-7-11/h6-9,14H,3-5,10H2,1-2H3
InChIKeyYNIXXTJTGKLOPR-UHFFFAOYSA-N
XLogP3.94
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442296
(2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 174238746
N-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 171478241
ethyl 2-(methoxymethyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 175528553
[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 4-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperazine-1-carboxylate
CID 171493560
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 129105303
1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 165393175
tert-butyl 2-(5-amino-6-methoxy-3-pyridinyl)pyrrolidine-1-carboxylate
CID 115053100
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 171778967
2,2,2-trifluoroethyl 2-[(2R,5S)-2-(6-methoxy-5-methyl-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetate
CID 169114725
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 175528550) is ethyl 2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1c1cnc(OC)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is YNIXXTJTGKLOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F6N5O3/c1-3-33-17(31)30-5-4-29(16-27-8-12(9-28-16)18(20,21)22)10-14(30)11-6-13(19(23,24)25)15(32-2)26-7-11/h6-9,14H,3-5,10H2,1-2H3.
What are the key properties of ethyl 2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 479.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 175528550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).