2'-fluoro-7'-[(4-methoxyphenyl)methyl]-9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]

C18H16F4N2OS2 — CID 86719887

IUPAC2'-fluoro-7'-[(4-methoxyphenyl)methyl]-9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]
SMILESCOc1ccc(Cn2nc(C(F)(F)F)c3c2C2(SCCS2)C2CC32F)cc1
InChIInChI=1S/C18H16F4N2OS2/c1-25-11-4-2-10(3-5-11)9-24-15-13(14(23-24)18(20,21)22)16(19)8-12(16)17(15)26-6-7-27-17/h2-5,12H,6-9H2,1H3
InChIKeyWXSABTOXZAIMIH-UHFFFAOYSA-N
MW416.47 g/mol
LogP4.79
Rot. Bonds3

About 2'-fluoro-7'-[(4-methoxyphenyl)methyl]-9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]

2'-fluoro-7'-[(4-methoxyphenyl)methyl]-9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene] (PubChem CID 86719887) has the molecular formula C18H16F4N2OS2 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2'-fluoro-7'-[(4-methoxyphenyl)methyl]-9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene].

Molecular Properties

Compound Name2'-fluoro-7'-[(4-methoxyphenyl)methyl]-9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]
PubChem CID86719887
Molecular FormulaC18H16F4N2OS2
Molecular Weight416.47 g/mol
Exact Mass416.06
IUPAC Name2'-fluoro-7'-[(4-methoxyphenyl)methyl]-9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]
SMILESCOc1ccc(Cn2nc(C(F)(F)F)c3c2C2(SCCS2)C2CC32F)cc1
InChIInChI=1S/C18H16F4N2OS2/c1-25-11-4-2-10(3-5-11)9-24-15-13(14(23-24)18(20,21)22)16(19)8-12(16)17(15)26-6-7-27-17/h2-5,12H,6-9H2,1H3
InChIKeyWXSABTOXZAIMIH-UHFFFAOYSA-N
XLogP4.79
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2'-fluoro-7'-[(4-methoxyphenyl)methyl]-9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene] with MolForge

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Related Compounds

1'-[(4-methoxyphenyl)methyl]-3'-(trifluoromethyl)spiro[1,3-dioxole-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-5'-ol
CID 171780646
(2S,4R)-7-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one
CID 139533047
1-[4-(1-fluoroethenyl)-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2-hydrazinylideneethanone
CID 148603618
2-fluoro-7-[(4-methoxyphenyl)methyl]-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one
CID 90162738
7-bromo-4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
CID 171618927
methyl 5-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]-2-methylidenepentanoate
CID 170619532
9,9-difluoro-3-[(4-methoxyphenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane
CID 129276124
2-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxazolidine
CID 155337172
2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzotriazole
CID 127035403
1-benzyl-4-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole
CID 68654467
1-[(4-methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole
CID 118678592
1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642733

Frequently Asked Questions

What is the IUPAC name of 2'-fluoro-7'-[(4-methoxyphenyl)methyl]-9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]?
The IUPAC name of 2'-fluoro-7'-[(4-methoxyphenyl)methyl]-9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene] (CID 86719887) is 2'-fluoro-7'-[(4-methoxyphenyl)methyl]-9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene].
What is the SMILES notation for 2'-fluoro-7'-[(4-methoxyphenyl)methyl]-9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]?
The canonical SMILES for 2'-fluoro-7'-[(4-methoxyphenyl)methyl]-9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene] is COc1ccc(Cn2nc(C(F)(F)F)c3c2C2(SCCS2)C2CC32F)cc1.
What is the InChIKey of 2'-fluoro-7'-[(4-methoxyphenyl)methyl]-9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]?
The InChIKey is WXSABTOXZAIMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2OS2/c1-25-11-4-2-10(3-5-11)9-24-15-13(14(23-24)18(20,21)22)16(19)8-12(16)17(15)26-6-7-27-17/h2-5,12H,6-9H2,1H3.
What are the key properties of 2'-fluoro-7'-[(4-methoxyphenyl)methyl]-9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]?
2'-fluoro-7'-[(4-methoxyphenyl)methyl]-9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene] has a molecular weight of 416.47 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-fluoro-7'-[(4-methoxyphenyl)methyl]-9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene] is sourced from PubChem (CID 86719887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).