(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol

C25H29F7N2O5S — CID 57384270

IUPAC(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol
SMILESCC(C)(O)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
InChIInChI=1S/C25H29F7N2O5S/c1-23(2,36)16-5-3-4-13(7-16)10-34-18-12-40(37,38)11-15(21(18)35)6-14-8-17(26)20(33)19(9-14)39-22(24(27,28)29)25(30,31)32/h3-5,7-9,15,18,21-22,34-36H,6,10-12,33H2,1-2H3/t15-,18+,21+/m1/s1
InChIKeyIWBWMEKXFWHGKV-YWMUFLPLSA-N
MW602.57 g/mol
LogP3.61
Rot. Bonds8

About (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol

(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol (PubChem CID 57384270) has the molecular formula C25H29F7N2O5S and a molecular weight of 602.57 g/mol. Its IUPAC name is (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol
PubChem CID57384270
Molecular FormulaC25H29F7N2O5S
Molecular Weight602.57 g/mol
Exact Mass602.17
IUPAC Name(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol
SMILESCC(C)(O)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
InChIInChI=1S/C25H29F7N2O5S/c1-23(2,36)16-5-3-4-13(7-16)10-34-18-12-40(37,38)11-15(21(18)35)6-14-8-17(26)20(33)19(9-14)39-22(24(27,28)29)25(30,31)32/h3-5,7-9,15,18,21-22,34-36H,6,10-12,33H2,1-2H3/t15-,18+,21+/m1/s1
InChIKeyIWBWMEKXFWHGKV-YWMUFLPLSA-N
XLogP3.61
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.57
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol?
The IUPAC name of (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol (CID 57384270) is (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol.
What is the SMILES notation for (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol?
The canonical SMILES for (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol is CC(C)(O)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1.
What is the InChIKey of (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol?
The InChIKey is IWBWMEKXFWHGKV-YWMUFLPLSA-N. The full InChI is InChI=1S/C25H29F7N2O5S/c1-23(2,36)16-5-3-4-13(7-16)10-34-18-12-40(37,38)11-15(21(18)35)6-14-8-17(26)20(33)19(9-14)39-22(24(27,28)29)25(30,31)32/h3-5,7-9,15,18,21-22,34-36H,6,10-12,33H2,1-2H3/t15-,18+,21+/m1/s1.
What are the key properties of (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol?
(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol has a molecular weight of 602.57 g/mol, XLogP of 3.61, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol is sourced from PubChem (CID 57384270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).