methyl 4-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carboxylate

C16H13F3N2O3 — CID 166278546

IUPACmethyl 4-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2c(c(Oc3cccc(C(F)(F)F)c3)n1)CCC2
InChIInChI=1S/C16H13F3N2O3/c1-23-15(22)13-20-12-7-3-6-11(12)14(21-13)24-10-5-2-4-9(8-10)16(17,18)19/h2,4-5,8H,3,6-7H2,1H3
InChIKeyWKFVRSFHNGISQL-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.56
Rot. Bonds3

About methyl 4-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carboxylate

methyl 4-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carboxylate (PubChem CID 166278546) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is methyl 4-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carboxylate
PubChem CID166278546
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Namemethyl 4-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2c(c(Oc3cccc(C(F)(F)F)c3)n1)CCC2
InChIInChI=1S/C16H13F3N2O3/c1-23-15(22)13-20-12-7-3-6-11(12)14(21-13)24-10-5-2-4-9(8-10)16(17,18)19/h2,4-5,8H,3,6-7H2,1H3
InChIKeyWKFVRSFHNGISQL-UHFFFAOYSA-N
XLogP3.56
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxylate
CID 162385369
N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[3-(trifluoromethyl)phenoxy]benzamide
CID 51125988
[4,6-dimethyl-2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methanol
CID 61255509
ethyl 5-cyano-2-methyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 2786761
ethyl 5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 66825644
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
1-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]ethanone
CID 170916930
5-amino-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylic acid
CID 81446828
methyl 4-[(2-chloro-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]benzoate
CID 90317491
methyl 3-[3-(trifluoromethyl)phenoxy]quinoline-4-carboxylate
CID 162357650
2-methyl-4-[3-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carbonyl chloride
CID 15104281
ethyl 4-[3-(trifluoromethyl)phenoxy]benzoate
CID 4268945

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carboxylate (CID 166278546) is methyl 4-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carboxylate is COC(=O)c1nc2c(c(Oc3cccc(C(F)(F)F)c3)n1)CCC2.
What is the InChIKey of methyl 4-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carboxylate?
The InChIKey is WKFVRSFHNGISQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3/c1-23-15(22)13-20-12-7-3-6-11(12)14(21-13)24-10-5-2-4-9(8-10)16(17,18)19/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of methyl 4-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carboxylate?
methyl 4-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carboxylate has a molecular weight of 338.29 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carboxylate is sourced from PubChem (CID 166278546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).