3-[(5'S)-3-acetyl-2,2-dimethylspiro[1,3-oxazolidine-5,8'-bicyclo[3.2.1]octane]-3'-yl]sulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide

C27H28ClF3N2O3S — CID 130402301

About 3-[(5'S)-3-acetyl-2,2-dimethylspiro[1,3-oxazolidine-5,8'-bicyclo[3.2.1]octane]-3'-yl]sulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide

3-[(5'S)-3-acetyl-2,2-dimethylspiro[1,3-oxazolidine-5,8'-bicyclo[3.2.1]octane]-3'-yl]sulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130402301) has the molecular formula C27H28ClF3N2O3S and a molecular weight of 553.05 g/mol. Its IUPAC name is 3-[(5'S)-3-acetyl-2,2-dimethylspiro[1,3-oxazolidine-5,8'-bicyclo[3.2.1]octane]-3'-yl]sulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 3-[(5'S)-3-acetyl-2,2-dimethylspiro[1,3-oxazolidine-5,8'-bicyclo[3.2.1]octane]-3'-yl]sulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 130402301
• Molecular Formula: C27H28ClF3N2O3S
• Molecular Weight: 553.05 g/mol
• Exact Mass: 552.15
• IUPAC Name: 3-[(5'S)-3-acetyl-2,2-dimethylspiro[1,3-oxazolidine-5,8'-bicyclo[3.2.1]octane]-3'-yl]sulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: CC(=O)N1CC2(OC1(C)C)C1CC[C@H]2CC(Sc2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)C1
• InChI: InChI=1S/C27H28ClF3N2O3S/c1-14(34)33-13-27(36-26(33,2)3)16-5-6-17(27)10-19(9-16)37-23-8-15(4-7-20(23)28)25(35)32-18-11-21(29)24(31)22(30)12-18/h4,7-8,11-12,16-17,19H,5-6,9-10,13H2,1-3H3,(H,32,35)/t16-,17?,19?,27?/m0/s1
• InChIKey: KCXLNDWRRYANKU-BUVJPRTLSA-N
• XLogP: 6.64
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.05
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5'S)-3-acetyl-2,2-dimethylspiro[1,3-oxazolidine-5,8'-bicyclo[3.2.1]octane]-3'-yl]sulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 3-[(5'S)-3-acetyl-2,2-dimethylspiro[1,3-oxazolidine-5,8'-bicyclo[3.2.1]octane]-3'-yl]sulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide (CID 130402301) is 3-[(5'S)-3-acetyl-2,2-dimethylspiro[1,3-oxazolidine-5,8'-bicyclo[3.2.1]octane]-3'-yl]sulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 3-[(5'S)-3-acetyl-2,2-dimethylspiro[1,3-oxazolidine-5,8'-bicyclo[3.2.1]octane]-3'-yl]sulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 3-[(5'S)-3-acetyl-2,2-dimethylspiro[1,3-oxazolidine-5,8'-bicyclo[3.2.1]octane]-3'-yl]sulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide is CC(=O)N1CC2(OC1(C)C)C1CC[C@H]2CC(Sc2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)C1.

What is the InChIKey of 3-[(5'S)-3-acetyl-2,2-dimethylspiro[1,3-oxazolidine-5,8'-bicyclo[3.2.1]octane]-3'-yl]sulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is KCXLNDWRRYANKU-BUVJPRTLSA-N. The full InChI is InChI=1S/C27H28ClF3N2O3S/c1-14(34)33-13-27(36-26(33,2)3)16-5-6-17(27)10-19(9-16)37-23-8-15(4-7-20(23)28)25(35)32-18-11-21(29)24(31)22(30)12-18/h4,7-8,11-12,16-17,19H,5-6,9-10,13H2,1-3H3,(H,32,35)/t16-,17?,19?,27?/m0/s1.

What are the key properties of 3-[(5'S)-3-acetyl-2,2-dimethylspiro[1,3-oxazolidine-5,8'-bicyclo[3.2.1]octane]-3'-yl]sulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide?

3-[(5'S)-3-acetyl-2,2-dimethylspiro[1,3-oxazolidine-5,8'-bicyclo[3.2.1]octane]-3'-yl]sulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 553.05 g/mol, XLogP of 6.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5'S)-3-acetyl-2,2-dimethylspiro[1,3-oxazolidine-5,8'-bicyclo[3.2.1]octane]-3'-yl]sulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130402301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).