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

C29H27F3N4O4 — CID 59026439

IUPACethyl (3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]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(OCc2cc(-c3ccccc3)on2)cc1
InChIInChI=1S/C29H27F3N4O4/c1-2-38-27(37)24-17-36(28-33-13-12-26(34-28)29(30,31)32)16-21(24)14-19-8-10-23(11-9-19)39-18-22-15-25(40-35-22)20-6-4-3-5-7-20/h3-13,15,21,24H,2,14,16-18H2,1H3/t21-,24+/m1/s1
InChIKeyOVAOMYBWSNCSTM-QPPBQGQZSA-N
MW552.55 g/mol
LogP5.59
Rot. Bonds9

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

ethyl (3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate (PubChem CID 59026439) has the molecular formula C29H27F3N4O4 and a molecular weight of 552.55 g/mol. Its IUPAC name is ethyl (3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
PubChem CID59026439
Molecular FormulaC29H27F3N4O4
Molecular Weight552.55 g/mol
Exact Mass552.20
IUPAC Nameethyl (3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]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(OCc2cc(-c3ccccc3)on2)cc1
InChIInChI=1S/C29H27F3N4O4/c1-2-38-27(37)24-17-36(28-33-13-12-26(34-28)29(30,31)32)16-21(24)14-19-8-10-23(11-9-19)39-18-22-15-25(40-35-22)20-6-4-3-5-7-20/h3-13,15,21,24H,2,14,16-18H2,1H3/t21-,24+/m1/s1
InChIKeyOVAOMYBWSNCSTM-QPPBQGQZSA-N
XLogP5.59
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]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-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate (CID 59026439) is ethyl (3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]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(OCc2cc(-c3ccccc3)on2)cc1.
What is the InChIKey of ethyl (3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate?
The InChIKey is OVAOMYBWSNCSTM-QPPBQGQZSA-N. The full InChI is InChI=1S/C29H27F3N4O4/c1-2-38-27(37)24-17-36(28-33-13-12-26(34-28)29(30,31)32)16-21(24)14-19-8-10-23(11-9-19)39-18-22-15-25(40-35-22)20-6-4-3-5-7-20/h3-13,15,21,24H,2,14,16-18H2,1H3/t21-,24+/m1/s1.
What are the key properties of ethyl (3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate?
ethyl (3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate has a molecular weight of 552.55 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 59026439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).