[(3R,4R)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol

C26H32FN5O3S — CID 118222948

IUPAC[(3R,4R)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CC[C@@H](n3cnnc3)[C@H](CO)C2)cc1F
InChIInChI=1S/C26H32FN5O3S/c1-19-7-10-26(20-5-3-2-4-6-20)36(34,35)32(19)15-21-8-9-23(13-24(21)27)30-12-11-25(22(14-30)16-33)31-17-28-29-18-31/h2-6,8-9,13,17-19,22,25-26,33H,7,10-12,14-16H2,1H3/t19-,22-,25+,26+/m0/s1
InChIKeyGXRBFHMBHXFMBT-FIRPXTFZSA-N
MW513.64 g/mol
LogP3.53
Rot. Bonds6

About [(3R,4R)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol

[(3R,4R)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol (PubChem CID 118222948) has the molecular formula C26H32FN5O3S and a molecular weight of 513.64 g/mol. Its IUPAC name is [(3R,4R)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol
PubChem CID118222948
Molecular FormulaC26H32FN5O3S
Molecular Weight513.64 g/mol
Exact Mass513.22
IUPAC Name[(3R,4R)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CC[C@@H](n3cnnc3)[C@H](CO)C2)cc1F
InChIInChI=1S/C26H32FN5O3S/c1-19-7-10-26(20-5-3-2-4-6-20)36(34,35)32(19)15-21-8-9-23(13-24(21)27)30-12-11-25(22(14-30)16-33)31-17-28-29-18-31/h2-6,8-9,13,17-19,22,25-26,33H,7,10-12,14-16H2,1H3/t19-,22-,25+,26+/m0/s1
InChIKeyGXRBFHMBHXFMBT-FIRPXTFZSA-N
XLogP3.53
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol (CID 118222948) is [(3R,4R)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CC[C@@H](n3cnnc3)[C@H](CO)C2)cc1F.
What is the InChIKey of [(3R,4R)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol?
The InChIKey is GXRBFHMBHXFMBT-FIRPXTFZSA-N. The full InChI is InChI=1S/C26H32FN5O3S/c1-19-7-10-26(20-5-3-2-4-6-20)36(34,35)32(19)15-21-8-9-23(13-24(21)27)30-12-11-25(22(14-30)16-33)31-17-28-29-18-31/h2-6,8-9,13,17-19,22,25-26,33H,7,10-12,14-16H2,1H3/t19-,22-,25+,26+/m0/s1.
What are the key properties of [(3R,4R)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol?
[(3R,4R)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol has a molecular weight of 513.64 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol is sourced from PubChem (CID 118222948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).