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

C20H19F6N3OS — CID 88897999

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

(5R)-6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione (PubChem CID 88897999) has the molecular formula C20H19F6N3OS and a molecular weight of 463.45 g/mol. Its IUPAC name is (5R)-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 Name: (5R)-6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione
• PubChem CID: 88897999
• Molecular Formula: C20H19F6N3OS
• Molecular Weight: 463.45 g/mol
• Exact Mass: 463.12
• IUPAC Name: (5R)-6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione
• SMILES: CC1(C)OCC(=S)N[C@](C)(c2cc(Nc3cncc(C(F)(F)F)c3)ccc2F)C1(F)F
• InChI: 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)/t18-/m1/s1
• InChIKey: RNLFMQHCFAIOAB-GOSISDBHSA-N
• XLogP: 5.56
• TPSA: 46.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.45
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-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 (5R)-6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione (CID 88897999) is (5R)-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 (5R)-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 (5R)-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)N[C@](C)(c2cc(Nc3cncc(C(F)(F)F)c3)ccc2F)C1(F)F.

What is the InChIKey of (5R)-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-GOSISDBHSA-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)/t18-/m1/s1.

What are the key properties of (5R)-6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione?

(5R)-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 (5R)-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 88897999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).