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

C61H61F5N8O8 — CID 157176099

IUPACethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
SMILESCCOC(=O)[C@@H]1CN(c2nccc(C(C)(F)F)n2)C[C@@H]1Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C32H34F2N4O4.C29H27F3N4O4/c1-4-40-30(39)26-20-38(31-35-16-14-28(37-31)32(3,33)34)19-24(26)18-22-10-12-25(13-11-22)41-17-15-27-21(2)42-29(36-27)23-8-6-5-7-9-23;1-18-24(34-26(40-18)20-5-3-2-4-6-20)12-14-39-22-9-7-19(8-10-22)15-21-16-36(17-23(21)27(37)38)28-33-13-11-25(35-28)29(30,31)32/h5-14,16,24,26H,4,15,17-20H2,1-3H3;2-11,13,21,23H,12,14-17H2,1H3,(H,37,38)/t24-,26+;21-,23+/m00/s1
InChIKeyAOAFASIQAAUUFQ-FAEIEMEFSA-N
MW1129.20 g/mol
LogP11.49
Rot. Bonds20

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

ethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 157176099) has the molecular formula C61H61F5N8O8 and a molecular weight of 1129.20 g/mol. Its IUPAC name is ethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Nameethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID157176099
Molecular FormulaC61H61F5N8O8
Molecular Weight1129.20 g/mol
Exact Mass1128.45
IUPAC Nameethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
SMILESCCOC(=O)[C@@H]1CN(c2nccc(C(C)(F)F)n2)C[C@@H]1Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C32H34F2N4O4.C29H27F3N4O4/c1-4-40-30(39)26-20-38(31-35-16-14-28(37-31)32(3,33)34)19-24(26)18-22-10-12-25(13-11-22)41-17-15-27-21(2)42-29(36-27)23-8-6-5-7-9-23;1-18-24(34-26(40-18)20-5-3-2-4-6-20)12-14-39-22-9-7-19(8-10-22)15-21-16-36(17-23(21)27(37)38)28-33-13-11-25(35-28)29(30,31)32/h5-14,16,24,26H,4,15,17-20H2,1-3H3;2-11,13,21,23H,12,14-17H2,1H3,(H,37,38)/t24-,26+;21-,23+/m00/s1
InChIKeyAOAFASIQAAUUFQ-FAEIEMEFSA-N
XLogP11.49
TPSA192.16 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.20
LogP ≤ 511.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of ethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (CID 157176099) is ethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for ethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for ethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid is CCOC(=O)[C@@H]1CN(c2nccc(C(C)(F)F)n2)C[C@@H]1Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2C(=O)O)cc1.
What is the InChIKey of ethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is AOAFASIQAAUUFQ-FAEIEMEFSA-N. The full InChI is InChI=1S/C32H34F2N4O4.C29H27F3N4O4/c1-4-40-30(39)26-20-38(31-35-16-14-28(37-31)32(3,33)34)19-24(26)18-22-10-12-25(13-11-22)41-17-15-27-21(2)42-29(36-27)23-8-6-5-7-9-23;1-18-24(34-26(40-18)20-5-3-2-4-6-20)12-14-39-22-9-7-19(8-10-22)15-21-16-36(17-23(21)27(37)38)28-33-13-11-25(35-28)29(30,31)32/h5-14,16,24,26H,4,15,17-20H2,1-3H3;2-11,13,21,23H,12,14-17H2,1H3,(H,37,38)/t24-,26+;21-,23+/m00/s1.
What are the key properties of ethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
ethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 1129.20 g/mol, XLogP of 11.49, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 157176099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).