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

C35H39F3N4O4 — CID 58977310

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

ethyl (3S,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate (PubChem CID 58977310) has the molecular formula C35H39F3N4O4 and a molecular weight of 636.72 g/mol. Its IUPAC name is ethyl (3S,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
• PubChem CID: 58977310
• Molecular Formula: C35H39F3N4O4
• Molecular Weight: 636.72 g/mol
• Exact Mass: 636.29
• IUPAC Name: ethyl (3S,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1CN(c2nccc(C(F)(F)F)n2)C[C@H]1Cc1ccc(OCCc2nc(-c3ccc(C(C)(C)C)cc3)oc2C)cc1
• InChI: InChI=1S/C35H39F3N4O4/c1-6-44-32(43)28-21-42(33-39-17-15-30(41-33)35(36,37)38)20-25(28)19-23-7-13-27(14-8-23)45-18-16-29-22(2)46-31(40-29)24-9-11-26(12-10-24)34(3,4)5/h7-15,17,25,28H,6,16,18-21H2,1-5H3/t25-,28-/m1/s1
• InChIKey: LCDJSNBGOHDNED-LEAFIULHSA-N
• XLogP: 7.24
• TPSA: 90.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.72
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate?

The IUPAC name of ethyl (3S,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate (CID 58977310) is ethyl (3S,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-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 (3S,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate?

The canonical SMILES for ethyl (3S,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-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(C(C)(C)C)cc3)oc2C)cc1.

What is the InChIKey of ethyl (3S,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate?

The InChIKey is LCDJSNBGOHDNED-LEAFIULHSA-N. The full InChI is InChI=1S/C35H39F3N4O4/c1-6-44-32(43)28-21-42(33-39-17-15-30(41-33)35(36,37)38)20-25(28)19-23-7-13-27(14-8-23)45-18-16-29-22(2)46-31(40-29)24-9-11-26(12-10-24)34(3,4)5/h7-15,17,25,28H,6,16,18-21H2,1-5H3/t25-,28-/m1/s1.

What are the key properties of ethyl (3S,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate?

ethyl (3S,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate has a molecular weight of 636.72 g/mol, XLogP of 7.24, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 58977310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).