(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3,3,3-trifluoropropoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol

C26H34F4N2O4S — CID 57387808

IUPAC(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3,3,3-trifluoropropoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
SMILESCC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OCCC(F)(F)F)c3)[C@@H]2O)c1
InChIInChI=1S/C26H34F4N2O4S/c1-25(2,3)19-6-4-5-16(10-19)13-32-21-15-37(34,35)14-18(24(21)33)9-17-11-20(27)23(31)22(12-17)36-8-7-26(28,29)30/h4-6,10-12,18,21,24,32-33H,7-9,13-15,31H2,1-3H3/t18-,21+,24+/m1/s1
InChIKeyHCNAIANLPZIMKT-ZHRMCQFGSA-N
MW546.63 g/mol
LogP4.14
Rot. Bonds8

About (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3,3,3-trifluoropropoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol

(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3,3,3-trifluoropropoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol (PubChem CID 57387808) has the molecular formula C26H34F4N2O4S and a molecular weight of 546.63 g/mol. Its IUPAC name is (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3,3,3-trifluoropropoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3,3,3-trifluoropropoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
PubChem CID57387808
Molecular FormulaC26H34F4N2O4S
Molecular Weight546.63 g/mol
Exact Mass546.22
IUPAC Name(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3,3,3-trifluoropropoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
SMILESCC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OCCC(F)(F)F)c3)[C@@H]2O)c1
InChIInChI=1S/C26H34F4N2O4S/c1-25(2,3)19-6-4-5-16(10-19)13-32-21-15-37(34,35)14-18(24(21)33)9-17-11-20(27)23(31)22(12-17)36-8-7-26(28,29)30/h4-6,10-12,18,21,24,32-33H,7-9,13-15,31H2,1-3H3/t18-,21+,24+/m1/s1
InChIKeyHCNAIANLPZIMKT-ZHRMCQFGSA-N
XLogP4.14
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3,3,3-trifluoropropoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The IUPAC name of (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3,3,3-trifluoropropoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol (CID 57387808) is (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3,3,3-trifluoropropoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol.
What is the SMILES notation for (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3,3,3-trifluoropropoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The canonical SMILES for (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3,3,3-trifluoropropoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol is CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OCCC(F)(F)F)c3)[C@@H]2O)c1.
What is the InChIKey of (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3,3,3-trifluoropropoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The InChIKey is HCNAIANLPZIMKT-ZHRMCQFGSA-N. The full InChI is InChI=1S/C26H34F4N2O4S/c1-25(2,3)19-6-4-5-16(10-19)13-32-21-15-37(34,35)14-18(24(21)33)9-17-11-20(27)23(31)22(12-17)36-8-7-26(28,29)30/h4-6,10-12,18,21,24,32-33H,7-9,13-15,31H2,1-3H3/t18-,21+,24+/m1/s1.
What are the key properties of (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3,3,3-trifluoropropoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3,3,3-trifluoropropoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol has a molecular weight of 546.63 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3,3,3-trifluoropropoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol is sourced from PubChem (CID 57387808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).