(3S,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-ethyl-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C42H57FN4O3 — CID 66612729

About (3S,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-ethyl-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-ethyl-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 66612729) has the molecular formula C42H57FN4O3 and a molecular weight of 684.94 g/mol. Its IUPAC name is (3S,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-ethyl-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,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-ethyl-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 66612729
• Molecular Formula: C42H57FN4O3
• Molecular Weight: 684.94 g/mol
• Exact Mass: 684.44
• IUPAC Name: (3S,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-ethyl-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: CC[C@@H]1[C@H](CO)ON(Cc2cccc(CN(CCN(C)C)Cc3ccccc3-c3cccc(F)c3)c2)[C@@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C
• InChI: InChI=1S/C42H57FN4O3/c1-7-35-39(27-48)50-47(40(35)41(49)44-38-23-33-22-37(28(38)2)42(33,3)4)25-30-13-10-12-29(20-30)24-46(19-18-45(5)6)26-32-14-8-9-17-36(32)31-15-11-16-34(43)21-31/h8-17,20-21,28,33,35,37-40,48H,7,18-19,22-27H2,1-6H3,(H,44,49)/t28-,33+,35+,37-,38-,39-,40-/m0/s1
• InChIKey: ZTRTUWCHQRMECT-YDDZKXOTSA-N
• XLogP: 6.75
• TPSA: 68.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.94
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-ethyl-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,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-ethyl-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 66612729) is (3S,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-ethyl-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,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-ethyl-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,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-ethyl-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is CC[C@@H]1[C@H](CO)ON(Cc2cccc(CN(CCN(C)C)Cc3ccccc3-c3cccc(F)c3)c2)[C@@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C.

What is the InChIKey of (3S,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-ethyl-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 ZTRTUWCHQRMECT-YDDZKXOTSA-N. The full InChI is InChI=1S/C42H57FN4O3/c1-7-35-39(27-48)50-47(40(35)41(49)44-38-23-33-22-37(28(38)2)42(33,3)4)25-30-13-10-12-29(20-30)24-46(19-18-45(5)6)26-32-14-8-9-17-36(32)31-15-11-16-34(43)21-31/h8-17,20-21,28,33,35,37-40,48H,7,18-19,22-27H2,1-6H3,(H,44,49)/t28-,33+,35+,37-,38-,39-,40-/m0/s1.

What are the key properties of (3S,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-ethyl-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

(3S,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-ethyl-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 684.94 g/mol, XLogP of 6.75, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-ethyl-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 66612729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).