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

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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Related Compounds

(12R)-8-(3-chloro-4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione
CID 164541432
(12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxy)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione
CID 164541512
(12S)-8-(2,4-difluorophenyl)-12-[methyl(2,2,2-trifluoroethyl)amino]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione
CID 156520860
(12S)-8-(2,4-difluorophenyl)-12-[(1-methylazetidin-3-yl)methyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
CID 163227101
8-(2,4-difluorophenyl)-12-(dimethylamino)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione
CID 156520113
8-(5-chloro-2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;2-methoxyethanol
CID 164542068
(12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156521323
8-chloro-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
CID 166534320
(12S)-8-(4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione;sulfane
CID 165014099
8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),12-tetraene-2,4-dione
CID 156520656
tert-butyl (2S,6R)-4-[(12S)-8-(5-chloro-2,4-difluorophenyl)-12-(2-methoxyethoxy)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 164541472
tert-butyl 4-[8-(5-chloro-2,4-difluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 167115521

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).