9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-(trifluoromethyl)phenyl]methyl]carbamate

C29H20BrF3N2O3S — CID 129079178

About 9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-(trifluoromethyl)phenyl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 129079178) has the molecular formula C29H20BrF3N2O3S and a molecular weight of 613.46 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-(trifluoromethyl)phenyl]methyl]carbamate
• PubChem CID: 129079178
• Molecular Formula: C29H20BrF3N2O3S
• Molecular Weight: 613.46 g/mol
• Exact Mass: 612.03
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-(trifluoromethyl)phenyl]methyl]carbamate
• SMILES: O=Cc1cccnc1Sc1c(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc(Br)cc1C(F)(F)F
• InChI: InChI=1S/C29H20BrF3N2O3S/c30-19-12-18(26(25(13-19)29(31,32)33)39-27-17(15-36)6-5-11-34-27)14-35-28(37)38-16-24-22-9-3-1-7-20(22)21-8-2-4-10-23(21)24/h1-13,15,24H,14,16H2,(H,35,37)
• InChIKey: YQIOYMNOPKUTLC-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.46
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-(trifluoromethyl)phenyl]methyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-(trifluoromethyl)phenyl]methyl]carbamate (CID 129079178) is 9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-(trifluoromethyl)phenyl]methyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-(trifluoromethyl)phenyl]methyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-(trifluoromethyl)phenyl]methyl]carbamate is O=Cc1cccnc1Sc1c(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc(Br)cc1C(F)(F)F.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-(trifluoromethyl)phenyl]methyl]carbamate?

The InChIKey is YQIOYMNOPKUTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20BrF3N2O3S/c30-19-12-18(26(25(13-19)29(31,32)33)39-27-17(15-36)6-5-11-34-27)14-35-28(37)38-16-24-22-9-3-1-7-20(22)21-8-2-4-10-23(21)24/h1-13,15,24H,14,16H2,(H,35,37).

What are the key properties of 9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-(trifluoromethyl)phenyl]methyl]carbamate?

9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 613.46 g/mol, XLogP of 7.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 129079178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).