(1R,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 71664591

IUPAC(1R,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-FTDXFKCGSA-N
MW584.60 g/mol
LogP5.02
Rot. Bonds7

About (1R,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

(1R,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 71664591) has the molecular formula C26H31F7N2O3S and a molecular weight of 584.60 g/mol. Its IUPAC name is (1R,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(1R,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 CID71664591
Molecular FormulaC26H31F7N2O3S
Molecular Weight584.60 g/mol
Exact Mass584.19
IUPAC Name(1R,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-FTDXFKCGSA-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 (1R,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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Related Compounds

(1r,3s,4s,5r)-3-(4-Amino-3-Fluoro-5-{[(2r)-1,1,1-Trifluoro-3-Methoxypropan-2-Yl]oxy}benzyl)-5-[(3-Tert-Butylbenzyl)amino]tetrahydro-2h-Thiopyran-4-Ol 1-Oxide
CID 51003469
(3s,4s,5r)-3-(4-Amino-3-{[(2r)-3-Ethoxy-1,1,1-Trifluoropropan-2-Yl]oxy}-5-Fluorobenzyl)-5-[(3-Tert-Butylbenzyl)amino]tetrahydro-2h-Thiopyran-4-Ol 1,1-Dioxide
CID 44625397
(1s,3s,4s,5r)-3-{4-Amino-3-Fluoro-5-[(1,1,1,3,3,3-Hexafluoropropan-2-Yl)oxy]benzyl}-5-[(3-Tert-Butylbenzyl)amino]tetrahydro-2h-Thiopyran-4-Ol 1-Oxide
CID 71664592
(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(2-methoxyethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 44624237
(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(oxetan-3-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 44624238
CID 44624240
CID 44624240
CID 44625099
CID 44625099
CID 66649578
CID 66649578
CID 66649674
CID 66649674
CID 72191977
CID 72191977
(3S,4S,5R)-3-[(4-amino-3-fluoro-5-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 25195988
(3S,4S,5R)-3-[(4-amino-3-cyclobutyloxy-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 25196089

Frequently Asked Questions

What is the IUPAC name of (1R,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 (1R,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 71664591) is (1R,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 (1R,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 (1R,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 (1R,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-FTDXFKCGSA-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 (1R,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?
(1R,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 (1R,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 71664591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).