(3S,6R)-2-[[2,5-difluoro-4-[(3R,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide

C25H28F3N5O2S — CID 118222921

IUPAC(3S,6R)-2-[[2,5-difluoro-4-[(3R,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(N2CC[C@H](n3cnnc3)[C@H](F)C2)cc1F
InChIInChI=1S/C25H28F3N5O2S/c1-17-7-8-25(18-5-3-2-4-6-18)36(34,35)33(17)13-19-11-21(27)24(12-20(19)26)31-10-9-23(22(28)14-31)32-15-29-30-16-32/h2-6,11-12,15-17,22-23,25H,7-10,13-14H2,1H3/t17-,22+,23-,25+/m0/s1
InChIKeySQCNQJLVQLTVSN-YMACDFMISA-N
MW519.59 g/mol
LogP4.40
Rot. Bonds5

About (3S,6R)-2-[[2,5-difluoro-4-[(3R,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide

(3S,6R)-2-[[2,5-difluoro-4-[(3R,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (PubChem CID 118222921) has the molecular formula C25H28F3N5O2S and a molecular weight of 519.59 g/mol. Its IUPAC name is (3S,6R)-2-[[2,5-difluoro-4-[(3R,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.

Molecular Properties

Compound Name(3S,6R)-2-[[2,5-difluoro-4-[(3R,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
PubChem CID118222921
Molecular FormulaC25H28F3N5O2S
Molecular Weight519.59 g/mol
Exact Mass519.19
IUPAC Name(3S,6R)-2-[[2,5-difluoro-4-[(3R,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(N2CC[C@H](n3cnnc3)[C@H](F)C2)cc1F
InChIInChI=1S/C25H28F3N5O2S/c1-17-7-8-25(18-5-3-2-4-6-18)36(34,35)33(17)13-19-11-21(27)24(12-20(19)26)31-10-9-23(22(28)14-31)32-15-29-30-16-32/h2-6,11-12,15-17,22-23,25H,7-10,13-14H2,1H3/t17-,22+,23-,25+/m0/s1
InChIKeySQCNQJLVQLTVSN-YMACDFMISA-N
XLogP4.40
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (3S,6R)-2-[[2,5-difluoro-4-[(3R,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The IUPAC name of (3S,6R)-2-[[2,5-difluoro-4-[(3R,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (CID 118222921) is (3S,6R)-2-[[2,5-difluoro-4-[(3R,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.
What is the SMILES notation for (3S,6R)-2-[[2,5-difluoro-4-[(3R,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The canonical SMILES for (3S,6R)-2-[[2,5-difluoro-4-[(3R,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(N2CC[C@H](n3cnnc3)[C@H](F)C2)cc1F.
What is the InChIKey of (3S,6R)-2-[[2,5-difluoro-4-[(3R,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The InChIKey is SQCNQJLVQLTVSN-YMACDFMISA-N. The full InChI is InChI=1S/C25H28F3N5O2S/c1-17-7-8-25(18-5-3-2-4-6-18)36(34,35)33(17)13-19-11-21(27)24(12-20(19)26)31-10-9-23(22(28)14-31)32-15-29-30-16-32/h2-6,11-12,15-17,22-23,25H,7-10,13-14H2,1H3/t17-,22+,23-,25+/m0/s1.
What are the key properties of (3S,6R)-2-[[2,5-difluoro-4-[(3R,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
(3S,6R)-2-[[2,5-difluoro-4-[(3R,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide has a molecular weight of 519.59 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-[[2,5-difluoro-4-[(3R,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is sourced from PubChem (CID 118222921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).