methyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylate

C19H20F3N3O2 — CID 118053650

IUPACmethyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2CCC(c3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C19H20F3N3O2/c1-12-11-16(17(26)27-2)24-18(23-12)25-9-7-13(8-10-25)14-5-3-4-6-15(14)19(20,21)22/h3-6,11,13H,7-10H2,1-2H3
InChIKeyJTROMNJXIJLLPR-UHFFFAOYSA-N
MW379.38 g/mol
LogP3.97
Rot. Bonds3

About methyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylate

methyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylate (PubChem CID 118053650) has the molecular formula C19H20F3N3O2 and a molecular weight of 379.38 g/mol. Its IUPAC name is methyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylate
PubChem CID118053650
Molecular FormulaC19H20F3N3O2
Molecular Weight379.38 g/mol
Exact Mass379.15
IUPAC Namemethyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2CCC(c3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C19H20F3N3O2/c1-12-11-16(17(26)27-2)24-18(23-12)25-9-7-13(8-10-25)14-5-3-4-6-15(14)19(20,21)22/h3-6,11,13H,7-10H2,1-2H3
InChIKeyJTROMNJXIJLLPR-UHFFFAOYSA-N
XLogP3.97
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-((3aR,6aS)-5-(2-Trifluoromethylphenyl)octahydropyrrolo[3,4-c]pyrrole-2-yl)-6-methylpyrimidine-4-carboxylic acid methyl ester
CID 86297623
6-methyl-2-((3aR,5r,6aS)-5-(2-(trifluoromethyl)phenyl)hexahydrocyclopenta(c)pyrrol-2(1H)-yl)pyrimidine-4-carboxylic acid
CID 86304601
2-((3aS,5beta,6aR)-5-(2-Trifluoromethylphenyl)octahydrocyclopenta[c]pyrrole-2-yl)-6-methylpyrimidine-4-carboxylic acid methyl ester
CID 86304602
2-((3aS,5beta,6aR)-5-(2-Trifluoromethylphenyl)octahydrocyclopenta[c]pyrrole-2-yl)-5,6-dimethylpyrimidine-4-carboxylic acid
CID 117614489
2-[(3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid
CID 118674777
2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-propan-2-ylpyrimidine-4-carboxylic acid
CID 118674788
2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 118674806
2-[(3aR,6aS)-5-[3-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid
CID 122181984
6-Methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylic acid
CID 122182536
Methyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylate
CID 122182537
6-Methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 122182538
2-[Methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxylic acid
CID 152011580

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylate (CID 118053650) is methyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylate is COC(=O)c1cc(C)nc(N2CCC(c3ccccc3C(F)(F)F)CC2)n1.
What is the InChIKey of methyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylate?
The InChIKey is JTROMNJXIJLLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2/c1-12-11-16(17(26)27-2)24-18(23-12)25-9-7-13(8-10-25)14-5-3-4-6-15(14)19(20,21)22/h3-6,11,13H,7-10H2,1-2H3.
What are the key properties of methyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylate?
methyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylate has a molecular weight of 379.38 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 118053650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).