6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione

C20H19F6N3OS — CID 88898000

IUPAC6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione
SMILESCC1(C)OCC(=S)NC(C)(c2cc(Nc3cncc(C(F)(F)F)c3)ccc2F)C1(F)F
InChIInChI=1S/C20H19F6N3OS/c1-17(2)20(25,26)18(3,29-16(31)10-30-17)14-7-12(4-5-15(14)21)28-13-6-11(8-27-9-13)19(22,23)24/h4-9,28H,10H2,1-3H3,(H,29,31)
InChIKeyRNLFMQHCFAIOAB-UHFFFAOYSA-N
MW463.45 g/mol
LogP5.56
Rot. Bonds3

About 6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione

6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione (PubChem CID 88898000) has the molecular formula C20H19F6N3OS and a molecular weight of 463.45 g/mol. Its IUPAC name is 6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione.

Molecular Properties

Compound Name6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione
PubChem CID88898000
Molecular FormulaC20H19F6N3OS
Molecular Weight463.45 g/mol
Exact Mass463.12
IUPAC Name6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione
SMILESCC1(C)OCC(=S)NC(C)(c2cc(Nc3cncc(C(F)(F)F)c3)ccc2F)C1(F)F
InChIInChI=1S/C20H19F6N3OS/c1-17(2)20(25,26)18(3,29-16(31)10-30-17)14-7-12(4-5-15(14)21)28-13-6-11(8-27-9-13)19(22,23)24/h4-9,28H,10H2,1-3H3,(H,29,31)
InChIKeyRNLFMQHCFAIOAB-UHFFFAOYSA-N
XLogP5.56
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.45
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione?
The IUPAC name of 6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione (CID 88898000) is 6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione.
What is the SMILES notation for 6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione?
The canonical SMILES for 6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione is CC1(C)OCC(=S)NC(C)(c2cc(Nc3cncc(C(F)(F)F)c3)ccc2F)C1(F)F.
What is the InChIKey of 6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione?
The InChIKey is RNLFMQHCFAIOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N3OS/c1-17(2)20(25,26)18(3,29-16(31)10-30-17)14-7-12(4-5-15(14)21)28-13-6-11(8-27-9-13)19(22,23)24/h4-9,28H,10H2,1-3H3,(H,29,31).
What are the key properties of 6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione?
6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione has a molecular weight of 463.45 g/mol, XLogP of 5.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione is sourced from PubChem (CID 88898000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).