ethyl 4-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate

C18H18F3N3O3 — CID 67164326

IUPACethyl 4-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(c2nccc(C(F)(F)F)n2)CC1c1cccc(O)c1
InChIInChI=1S/C18H18F3N3O3/c1-2-27-16(26)14-10-24(9-13(14)11-4-3-5-12(25)8-11)17-22-7-6-15(23-17)18(19,20)21/h3-8,13-14,25H,2,9-10H2,1H3
InChIKeyFCMNUJXHKOQIIB-UHFFFAOYSA-N
MW381.35 g/mol
LogP2.98
Rot. Bonds4

About ethyl 4-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate

ethyl 4-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate (PubChem CID 67164326) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is ethyl 4-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
PubChem CID67164326
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Nameethyl 4-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(c2nccc(C(F)(F)F)n2)CC1c1cccc(O)c1
InChIInChI=1S/C18H18F3N3O3/c1-2-27-16(26)14-10-24(9-13(14)11-4-3-5-12(25)8-11)17-22-7-6-15(23-17)18(19,20)21/h3-8,13-14,25H,2,9-10H2,1H3
InChIKeyFCMNUJXHKOQIIB-UHFFFAOYSA-N
XLogP2.98
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 4-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate (CID 67164326) is ethyl 4-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 4-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate is CCOC(=O)C1CN(c2nccc(C(F)(F)F)n2)CC1c1cccc(O)c1.
What is the InChIKey of ethyl 4-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate?
The InChIKey is FCMNUJXHKOQIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-2-27-16(26)14-10-24(9-13(14)11-4-3-5-12(25)8-11)17-22-7-6-15(23-17)18(19,20)21/h3-8,13-14,25H,2,9-10H2,1H3.
What are the key properties of ethyl 4-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate?
ethyl 4-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate has a molecular weight of 381.35 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 67164326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).