9H-fluoren-9-ylmethyl N-[[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate

C28H21ClF3N3O3S — CID 129079419

About 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 129079419) has the molecular formula C28H21ClF3N3O3S and a molecular weight of 572.01 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate
• PubChem CID: 129079419
• Molecular Formula: C28H21ClF3N3O3S
• Molecular Weight: 572.01 g/mol
• Exact Mass: 571.09
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate
• SMILES: O=C(NCc1cc(C(F)(F)F)cc(Cl)c1Sc1nccnc1CO)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C28H21ClF3N3O3S/c29-23-12-17(28(30,31)32)11-16(25(23)39-26-24(14-36)33-9-10-34-26)13-35-27(37)38-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22,36H,13-15H2,(H,35,37)
• InChIKey: SPFPNKGGQVRSQB-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.01
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate (CID 129079419) is 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate is O=C(NCc1cc(C(F)(F)F)cc(Cl)c1Sc1nccnc1CO)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate?

The InChIKey is SPFPNKGGQVRSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF3N3O3S/c29-23-12-17(28(30,31)32)11-16(25(23)39-26-24(14-36)33-9-10-34-26)13-35-27(37)38-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22,36H,13-15H2,(H,35,37).

What are the key properties of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate?

9H-fluoren-9-ylmethyl N-[[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 572.01 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 129079419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).