5-[(7R)-1-fluoro-3-hydroxy-7-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C16H19F4N3O4S — CID 155103201

IUPAC5-[(7R)-1-fluoro-3-hydroxy-7-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)C[C@H](NCCCC(F)(F)F)CC3)S(=O)(=O)N1
InChIInChI=1S/C16H19F4N3O4S/c17-14-11-7-10(21-5-1-4-16(18,19)20)3-2-9(11)6-12(24)15(14)23-8-13(25)22-28(23,26)27/h6,10,21,24H,1-5,7-8H2,(H,22,25)/t10-/m1/s1
InChIKeyXOKRBZDSHIPOOM-SNVBAGLBSA-N
MW425.40 g/mol
LogP1.50
Rot. Bonds5

About 5-[(7R)-1-fluoro-3-hydroxy-7-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[(7R)-1-fluoro-3-hydroxy-7-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155103201) has the molecular formula C16H19F4N3O4S and a molecular weight of 425.40 g/mol. Its IUPAC name is 5-[(7R)-1-fluoro-3-hydroxy-7-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[(7R)-1-fluoro-3-hydroxy-7-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155103201
Molecular FormulaC16H19F4N3O4S
Molecular Weight425.40 g/mol
Exact Mass425.10
IUPAC Name5-[(7R)-1-fluoro-3-hydroxy-7-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)C[C@H](NCCCC(F)(F)F)CC3)S(=O)(=O)N1
InChIInChI=1S/C16H19F4N3O4S/c17-14-11-7-10(21-5-1-4-16(18,19)20)3-2-9(11)6-12(24)15(14)23-8-13(25)22-28(23,26)27/h6,10,21,24H,1-5,7-8H2,(H,22,25)/t10-/m1/s1
InChIKeyXOKRBZDSHIPOOM-SNVBAGLBSA-N
XLogP1.50
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(7R)-1-fluoro-3-hydroxy-7-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[(7R)-1-fluoro-3-hydroxy-7-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155103201) is 5-[(7R)-1-fluoro-3-hydroxy-7-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[(7R)-1-fluoro-3-hydroxy-7-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[(7R)-1-fluoro-3-hydroxy-7-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3c(c2F)C[C@H](NCCCC(F)(F)F)CC3)S(=O)(=O)N1.
What is the InChIKey of 5-[(7R)-1-fluoro-3-hydroxy-7-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is XOKRBZDSHIPOOM-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H19F4N3O4S/c17-14-11-7-10(21-5-1-4-16(18,19)20)3-2-9(11)6-12(24)15(14)23-8-13(25)22-28(23,26)27/h6,10,21,24H,1-5,7-8H2,(H,22,25)/t10-/m1/s1.
What are the key properties of 5-[(7R)-1-fluoro-3-hydroxy-7-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[(7R)-1-fluoro-3-hydroxy-7-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 425.40 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7R)-1-fluoro-3-hydroxy-7-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155103201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).