(1S,3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol

C26H31F7N2O3S — CID 71664592

IUPAC(1S,3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol
SMILESCC(C)(C)c1cccc(CNC2C[S@@](=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/C26H31F7N2O3S/c1-24(2,3)17-6-4-5-14(8-17)11-35-19-13-39(37)12-16(22(19)36)7-15-9-18(27)21(34)20(10-15)38-23(25(28,29)30)26(31,32)33/h4-6,8-10,16,19,22-23,35-36H,7,11-13,34H2,1-3H3/t16-,19?,22+,39+/m1/s1
InChIKeySVZBUJIOBQPGEC-LSSJOTESSA-N
MW584.60 g/mol
LogP5.02
Rot. Bonds7

About (1S,3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol

(1S,3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol (PubChem CID 71664592) has the molecular formula C26H31F7N2O3S and a molecular weight of 584.60 g/mol. Its IUPAC name is (1S,3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol.

Molecular Properties

Compound Name(1S,3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol
PubChem CID71664592
Molecular FormulaC26H31F7N2O3S
Molecular Weight584.60 g/mol
Exact Mass584.19
IUPAC Name(1S,3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol
SMILESCC(C)(C)c1cccc(CNC2C[S@@](=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/C26H31F7N2O3S/c1-24(2,3)17-6-4-5-14(8-17)11-35-19-13-39(37)12-16(22(19)36)7-15-9-18(27)21(34)20(10-15)38-23(25(28,29)30)26(31,32)33/h4-6,8-10,16,19,22-23,35-36H,7,11-13,34H2,1-3H3/t16-,19?,22+,39+/m1/s1
InChIKeySVZBUJIOBQPGEC-LSSJOTESSA-N
XLogP5.02
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol?
The IUPAC name of (1S,3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol (CID 71664592) is (1S,3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol.
What is the SMILES notation for (1S,3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol?
The canonical SMILES for (1S,3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol is CC(C)(C)c1cccc(CNC2C[S@@](=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 (1S,3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol?
The InChIKey is SVZBUJIOBQPGEC-LSSJOTESSA-N. The full InChI is InChI=1S/C26H31F7N2O3S/c1-24(2,3)17-6-4-5-14(8-17)11-35-19-13-39(37)12-16(22(19)36)7-15-9-18(27)21(34)20(10-15)38-23(25(28,29)30)26(31,32)33/h4-6,8-10,16,19,22-23,35-36H,7,11-13,34H2,1-3H3/t16-,19?,22+,39+/m1/s1.
What are the key properties of (1S,3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol?
(1S,3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol has a molecular weight of 584.60 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol is sourced from PubChem (CID 71664592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).