ethyl (3R,4S)-4-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate

C32H33F3N4O5 — CID 59026464

IUPACethyl (3R,4S)-4-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(c2nccc(C(F)(F)F)n2)C[C@H]1Cc1ccc(OCCc2nc(-c3ccc(OC)cc3)oc2C)cc1
InChIInChI=1S/C32H33F3N4O5/c1-4-42-30(40)26-19-39(31-36-15-13-28(38-31)32(33,34)35)18-23(26)17-21-5-9-25(10-6-21)43-16-14-27-20(2)44-29(37-27)22-7-11-24(41-3)12-8-22/h5-13,15,23,26H,4,14,16-19H2,1-3H3/t23-,26+/m1/s1
InChIKeyRDMCRRZAQHIEPX-BVAGGSTKSA-N
MW610.63 g/mol
LogP5.95
Rot. Bonds11

About ethyl (3R,4S)-4-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate

ethyl (3R,4S)-4-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate (PubChem CID 59026464) has the molecular formula C32H33F3N4O5 and a molecular weight of 610.63 g/mol. Its IUPAC name is ethyl (3R,4S)-4-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-4-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
PubChem CID59026464
Molecular FormulaC32H33F3N4O5
Molecular Weight610.63 g/mol
Exact Mass610.24
IUPAC Nameethyl (3R,4S)-4-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(c2nccc(C(F)(F)F)n2)C[C@H]1Cc1ccc(OCCc2nc(-c3ccc(OC)cc3)oc2C)cc1
InChIInChI=1S/C32H33F3N4O5/c1-4-42-30(40)26-19-39(31-36-15-13-28(38-31)32(33,34)35)18-23(26)17-21-5-9-25(10-6-21)43-16-14-27-20(2)44-29(37-27)22-7-11-24(41-3)12-8-22/h5-13,15,23,26H,4,14,16-19H2,1-3H3/t23-,26+/m1/s1
InChIKeyRDMCRRZAQHIEPX-BVAGGSTKSA-N
XLogP5.95
TPSA99.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.63
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (3R,4S)-4-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-4-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-4-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate (CID 59026464) is ethyl (3R,4S)-4-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-4-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-4-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CN(c2nccc(C(F)(F)F)n2)C[C@H]1Cc1ccc(OCCc2nc(-c3ccc(OC)cc3)oc2C)cc1.
What is the InChIKey of ethyl (3R,4S)-4-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate?
The InChIKey is RDMCRRZAQHIEPX-BVAGGSTKSA-N. The full InChI is InChI=1S/C32H33F3N4O5/c1-4-42-30(40)26-19-39(31-36-15-13-28(38-31)32(33,34)35)18-23(26)17-21-5-9-25(10-6-21)43-16-14-27-20(2)44-29(37-27)22-7-11-24(41-3)12-8-22/h5-13,15,23,26H,4,14,16-19H2,1-3H3/t23-,26+/m1/s1.
What are the key properties of ethyl (3R,4S)-4-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate?
ethyl (3R,4S)-4-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate has a molecular weight of 610.63 g/mol, XLogP of 5.95, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-4-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 59026464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).