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

C31H31F3N4O4 — CID 59026394

IUPACethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-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(-c3ccccc3)oc2C)cc1
InChIInChI=1S/C31H31F3N4O4/c1-3-40-29(39)25-19-38(30-35-15-13-27(37-30)31(32,33)34)18-23(25)17-21-9-11-24(12-10-21)41-16-14-26-20(2)42-28(36-26)22-7-5-4-6-8-22/h4-13,15,23,25H,3,14,16-19H2,1-2H3/t23-,25+/m1/s1
InChIKeySIWVVXZOIYFGDQ-NOZRDPDXSA-N
MW580.61 g/mol
LogP5.94
Rot. Bonds10

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

ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate (PubChem CID 59026394) has the molecular formula C31H31F3N4O4 and a molecular weight of 580.61 g/mol. Its IUPAC name is ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-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-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
PubChem CID59026394
Molecular FormulaC31H31F3N4O4
Molecular Weight580.61 g/mol
Exact Mass580.23
IUPAC Nameethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-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(-c3ccccc3)oc2C)cc1
InChIInChI=1S/C31H31F3N4O4/c1-3-40-29(39)25-19-38(30-35-15-13-27(37-30)31(32,33)34)18-23(25)17-21-9-11-24(12-10-21)41-16-14-26-20(2)42-28(36-26)22-7-5-4-6-8-22/h4-13,15,23,25H,3,14,16-19H2,1-2H3/t23-,25+/m1/s1
InChIKeySIWVVXZOIYFGDQ-NOZRDPDXSA-N
XLogP5.94
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-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-(5-methyl-2-phenyl-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-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate (CID 59026394) is ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-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-(5-methyl-2-phenyl-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-(5-methyl-2-phenyl-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(-c3ccccc3)oc2C)cc1.
What is the InChIKey of ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate?
The InChIKey is SIWVVXZOIYFGDQ-NOZRDPDXSA-N. The full InChI is InChI=1S/C31H31F3N4O4/c1-3-40-29(39)25-19-38(30-35-15-13-27(37-30)31(32,33)34)18-23(25)17-21-9-11-24(12-10-21)41-16-14-26-20(2)42-28(36-26)22-7-5-4-6-8-22/h4-13,15,23,25H,3,14,16-19H2,1-2H3/t23-,25+/m1/s1.
What are the key properties of ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate?
ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate has a molecular weight of 580.61 g/mol, XLogP of 5.94, 10 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-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 59026394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).