3,3-difluoro-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carbonitrile

C23H23F3N2O2S — CID 118232686

IUPAC3,3-difluoro-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carbonitrile
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C#N)CC(F)(F)C2)cc1F
InChIInChI=1S/C23H23F3N2O2S/c1-16-7-10-21(17-5-3-2-4-6-17)31(29,30)28(16)12-18-8-9-19(11-20(18)24)22(15-27)13-23(25,26)14-22/h2-6,8-9,11,16,21H,7,10,12-14H2,1H3/t16-,21+/m0/s1
InChIKeyANPDCCVVKZAITD-HRAATJIYSA-N
MW448.51 g/mol
LogP5.07
Rot. Bonds4

About 3,3-difluoro-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carbonitrile

3,3-difluoro-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carbonitrile (PubChem CID 118232686) has the molecular formula C23H23F3N2O2S and a molecular weight of 448.51 g/mol. Its IUPAC name is 3,3-difluoro-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3,3-difluoro-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carbonitrile
PubChem CID118232686
Molecular FormulaC23H23F3N2O2S
Molecular Weight448.51 g/mol
Exact Mass448.14
IUPAC Name3,3-difluoro-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carbonitrile
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C#N)CC(F)(F)C2)cc1F
InChIInChI=1S/C23H23F3N2O2S/c1-16-7-10-21(17-5-3-2-4-6-17)31(29,30)28(16)12-18-8-9-19(11-20(18)24)22(15-27)13-23(25,26)14-22/h2-6,8-9,11,16,21H,7,10,12-14H2,1H3/t16-,21+/m0/s1
InChIKeyANPDCCVVKZAITD-HRAATJIYSA-N
XLogP5.07
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.51
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carbonitrile?
The IUPAC name of 3,3-difluoro-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carbonitrile (CID 118232686) is 3,3-difluoro-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3,3-difluoro-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3,3-difluoro-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carbonitrile is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C#N)CC(F)(F)C2)cc1F.
What is the InChIKey of 3,3-difluoro-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carbonitrile?
The InChIKey is ANPDCCVVKZAITD-HRAATJIYSA-N. The full InChI is InChI=1S/C23H23F3N2O2S/c1-16-7-10-21(17-5-3-2-4-6-17)31(29,30)28(16)12-18-8-9-19(11-20(18)24)22(15-27)13-23(25,26)14-22/h2-6,8-9,11,16,21H,7,10,12-14H2,1H3/t16-,21+/m0/s1.
What are the key properties of 3,3-difluoro-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carbonitrile?
3,3-difluoro-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carbonitrile has a molecular weight of 448.51 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 118232686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).