(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C43H56F3N5O6 — CID 58420239

About (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58420239) has the molecular formula C43H56F3N5O6 and a molecular weight of 795.94 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 58420239
• Molecular Formula: C43H56F3N5O6
• Molecular Weight: 795.94 g/mol
• Exact Mass: 795.42
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)N[C@@H](Cc2ccccn2)CN(C)C)cc(C(F)(F)F)c1
• InChI: InChI=1S/C43H56F3N5O6/c1-24-34-18-29(42(34,3)4)19-35(24)49-41(55)38-37(25(2)53)36(23-52)57-51(38)21-26-11-10-13-33(39(26)56-7)27-15-28(17-30(16-27)43(44,45)46)40(54)48-32(22-50(5)6)20-31-12-8-9-14-47-31/h8-17,24-25,29,32,34-38,52-53H,18-23H2,1-7H3,(H,48,54)(H,49,55)/t24-,25-,29+,32-,34-,35-,36-,37+,38-/m0/s1
• InChIKey: MQWFFPNCLZKKJR-FJGFGPQSSA-N
• XLogP: 5.34
• TPSA: 136.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.94
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The IUPAC name of (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58420239) is (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

What is the SMILES notation for (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)N[C@@H](Cc2ccccn2)CN(C)C)cc(C(F)(F)F)c1.

What is the InChIKey of (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is MQWFFPNCLZKKJR-FJGFGPQSSA-N. The full InChI is InChI=1S/C43H56F3N5O6/c1-24-34-18-29(42(34,3)4)19-35(24)49-41(55)38-37(25(2)53)36(23-52)57-51(38)21-26-11-10-13-33(39(26)56-7)27-15-28(17-30(16-27)43(44,45)46)40(54)48-32(22-50(5)6)20-31-12-8-9-14-47-31/h8-17,24-25,29,32,34-38,52-53H,18-23H2,1-7H3,(H,48,54)(H,49,55)/t24-,25-,29+,32-,34-,35-,36-,37+,38-/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 795.94 g/mol, XLogP of 5.34, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58420239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).