(4S,5R)-3-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]oxymethyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid

C29H30Cl2F4N2O5 — CID 140912491

About (4S,5R)-3-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]oxymethyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid

(4S,5R)-3-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]oxymethyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid (PubChem CID 140912491) has the molecular formula C29H30Cl2F4N2O5 and a molecular weight of 633.47 g/mol. Its IUPAC name is (4S,5R)-3-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]oxymethyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5R)-3-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]oxymethyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid
• PubChem CID: 140912491
• Molecular Formula: C29H30Cl2F4N2O5
• Molecular Weight: 633.47 g/mol
• Exact Mass: 632.15
• IUPAC Name: (4S,5R)-3-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]oxymethyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid
• SMILES: C[C@H]1OCN(C(=O)c2cc(C3CC3)c(COC3CCN([C@H](c4cc(Cl)cc(Cl)c4)C(F)(F)F)CC3)cc2F)[C@@H]1C(=O)O
• InChI: InChI=1S/C29H30Cl2F4N2O5/c1-15-25(28(39)40)37(14-42-15)27(38)23-12-22(16-2-3-16)18(10-24(23)32)13-41-21-4-6-36(7-5-21)26(29(33,34)35)17-8-19(30)11-20(31)9-17/h8-12,15-16,21,25-26H,2-7,13-14H2,1H3,(H,39,40)/t15-,25+,26-/m1/s1
• InChIKey: GZZYNBFYSSKXQR-BUNUKWNGSA-N
• XLogP: 6.57
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.47
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]oxymethyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid?

The IUPAC name of (4S,5R)-3-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]oxymethyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid (CID 140912491) is (4S,5R)-3-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]oxymethyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid.

What is the SMILES notation for (4S,5R)-3-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]oxymethyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid?

The canonical SMILES for (4S,5R)-3-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]oxymethyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid is C[C@H]1OCN(C(=O)c2cc(C3CC3)c(COC3CCN([C@H](c4cc(Cl)cc(Cl)c4)C(F)(F)F)CC3)cc2F)[C@@H]1C(=O)O.

What is the InChIKey of (4S,5R)-3-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]oxymethyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid?

The InChIKey is GZZYNBFYSSKXQR-BUNUKWNGSA-N. The full InChI is InChI=1S/C29H30Cl2F4N2O5/c1-15-25(28(39)40)37(14-42-15)27(38)23-12-22(16-2-3-16)18(10-24(23)32)13-41-21-4-6-36(7-5-21)26(29(33,34)35)17-8-19(30)11-20(31)9-17/h8-12,15-16,21,25-26H,2-7,13-14H2,1H3,(H,39,40)/t15-,25+,26-/m1/s1.

What are the key properties of (4S,5R)-3-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]oxymethyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid?

(4S,5R)-3-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]oxymethyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 633.47 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]oxymethyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 140912491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).