ethyl 3-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-3-ethoxyphenyl]propanoate

C28H29F3N2O4 — CID 67072458

IUPACethyl 3-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-3-ethoxyphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2cnc(-c3ccc(C(F)(F)F)cc3)nc2C2CC2)c(OCC)c1
InChIInChI=1S/C28H29F3N2O4/c1-3-35-24-15-18(6-14-25(34)36-4-2)5-13-23(24)37-17-21-16-32-27(33-26(21)19-7-8-19)20-9-11-22(12-10-20)28(29,30)31/h5,9-13,15-16,19H,3-4,6-8,14,17H2,1-2H3
InChIKeyQDBFFFMGAQTGAJ-UHFFFAOYSA-N
MW514.54 g/mol
LogP6.51
Rot. Bonds11

About ethyl 3-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-3-ethoxyphenyl]propanoate

ethyl 3-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-3-ethoxyphenyl]propanoate (PubChem CID 67072458) has the molecular formula C28H29F3N2O4 and a molecular weight of 514.54 g/mol. Its IUPAC name is ethyl 3-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-3-ethoxyphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-3-ethoxyphenyl]propanoate
PubChem CID67072458
Molecular FormulaC28H29F3N2O4
Molecular Weight514.54 g/mol
Exact Mass514.21
IUPAC Nameethyl 3-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-3-ethoxyphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2cnc(-c3ccc(C(F)(F)F)cc3)nc2C2CC2)c(OCC)c1
InChIInChI=1S/C28H29F3N2O4/c1-3-35-24-15-18(6-14-25(34)36-4-2)5-13-23(24)37-17-21-16-32-27(33-26(21)19-7-8-19)20-9-11-22(12-10-20)28(29,30)31/h5,9-13,15-16,19H,3-4,6-8,14,17H2,1-2H3
InChIKeyQDBFFFMGAQTGAJ-UHFFFAOYSA-N
XLogP6.51
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-3-ethoxyphenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-3-ethoxyphenyl]propanoate (CID 67072458) is ethyl 3-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-3-ethoxyphenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-3-ethoxyphenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-3-ethoxyphenyl]propanoate is CCOC(=O)CCc1ccc(OCc2cnc(-c3ccc(C(F)(F)F)cc3)nc2C2CC2)c(OCC)c1.
What is the InChIKey of ethyl 3-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-3-ethoxyphenyl]propanoate?
The InChIKey is QDBFFFMGAQTGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O4/c1-3-35-24-15-18(6-14-25(34)36-4-2)5-13-23(24)37-17-21-16-32-27(33-26(21)19-7-8-19)20-9-11-22(12-10-20)28(29,30)31/h5,9-13,15-16,19H,3-4,6-8,14,17H2,1-2H3.
What are the key properties of ethyl 3-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-3-ethoxyphenyl]propanoate?
ethyl 3-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-3-ethoxyphenyl]propanoate has a molecular weight of 514.54 g/mol, XLogP of 6.51, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-3-ethoxyphenyl]propanoate is sourced from PubChem (CID 67072458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).