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8-(5-chloro-2,4-difluorophenyl)-12-(hydroxymethyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione

C19H12ClF5N2O4S — CID 156520954

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC8-(5-chloro-2,4-difluorophenyl)-12-(hydroxymethyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
SMILESCOC1(CO)CSc2c(-c3cc(Cl)c(F)cc3F)c(C(F)(F)F)cc3c(=O)[nH]c(=O)n1c23
InChIInChI=1S/C19H12ClF5N2O4S/c1-31-18(5-28)6-32-15-13(7-3-10(20)12(22)4-11(7)21)9(19(23,24)25)2-8-14(15)27(18)17(30)26-16(8)29/h2-4,28H,5-6H2,1H3,(H,26,29,30)
InChIKeyAVAYLOLAEOAYCG-UHFFFAOYSA-N
MW494.83 g/mol
LogP3.70
Rot. Bonds3

About 8-(5-chloro-2,4-difluorophenyl)-12-(hydroxymethyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione

8-(5-chloro-2,4-difluorophenyl)-12-(hydroxymethyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione (PubChem CID 156520954) has the molecular formula C19H12ClF5N2O4S and a molecular weight of 494.83 g/mol. Its IUPAC name is 8-(5-chloro-2,4-difluorophenyl)-12-(hydroxymethyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione.

Molecular Properties

Compound Name8-(5-chloro-2,4-difluorophenyl)-12-(hydroxymethyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
PubChem CID156520954
Molecular FormulaC19H12ClF5N2O4S
Molecular Weight494.83 g/mol
Exact Mass494.01
IUPAC Name8-(5-chloro-2,4-difluorophenyl)-12-(hydroxymethyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
SMILESCOC1(CO)CSc2c(-c3cc(Cl)c(F)cc3F)c(C(F)(F)F)cc3c(=O)[nH]c(=O)n1c23
InChIInChI=1S/C19H12ClF5N2O4S/c1-31-18(5-28)6-32-15-13(7-3-10(20)12(22)4-11(7)21)9(19(23,24)25)2-8-14(15)27(18)17(30)26-16(8)29/h2-4,28H,5-6H2,1H3,(H,26,29,30)
InChIKeyAVAYLOLAEOAYCG-UHFFFAOYSA-N
XLogP3.70
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.83
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(5-chloro-2,4-difluorophenyl)-12-(hydroxymethyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
The IUPAC name of 8-(5-chloro-2,4-difluorophenyl)-12-(hydroxymethyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione (CID 156520954) is 8-(5-chloro-2,4-difluorophenyl)-12-(hydroxymethyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione.
What is the SMILES notation for 8-(5-chloro-2,4-difluorophenyl)-12-(hydroxymethyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
The canonical SMILES for 8-(5-chloro-2,4-difluorophenyl)-12-(hydroxymethyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione is COC1(CO)CSc2c(-c3cc(Cl)c(F)cc3F)c(C(F)(F)F)cc3c(=O)[nH]c(=O)n1c23.
What is the InChIKey of 8-(5-chloro-2,4-difluorophenyl)-12-(hydroxymethyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
The InChIKey is AVAYLOLAEOAYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF5N2O4S/c1-31-18(5-28)6-32-15-13(7-3-10(20)12(22)4-11(7)21)9(19(23,24)25)2-8-14(15)27(18)17(30)26-16(8)29/h2-4,28H,5-6H2,1H3,(H,26,29,30).
What are the key properties of 8-(5-chloro-2,4-difluorophenyl)-12-(hydroxymethyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
8-(5-chloro-2,4-difluorophenyl)-12-(hydroxymethyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione has a molecular weight of 494.83 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-chloro-2,4-difluorophenyl)-12-(hydroxymethyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione is sourced from PubChem (CID 156520954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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