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

C25H26F5N5O2S — CID 118222936

IUPAC(3R,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide
SMILESO=S1(=O)[C@@H](c2ccccc2)CC[C@H](C(F)(F)F)N1Cc1cc(F)c(N2CCC(n3cnnc3)CC2)cc1F
InChIInChI=1S/C25H26F5N5O2S/c26-20-13-22(33-10-8-19(9-11-33)34-15-31-32-16-34)21(27)12-18(20)14-35-24(25(28,29)30)7-6-23(38(35,36)37)17-4-2-1-3-5-17/h1-5,12-13,15-16,19,23-24H,6-11,14H2/t23-,24-/m1/s1
InChIKeyMGLBELNSPGPLKZ-DNQXCXABSA-N
MW555.57 g/mol
LogP5.00
Rot. Bonds5

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

(3R,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide (PubChem CID 118222936) has the molecular formula C25H26F5N5O2S and a molecular weight of 555.57 g/mol. Its IUPAC name is (3R,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide.

Molecular Properties

Compound Name(3R,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide
PubChem CID118222936
Molecular FormulaC25H26F5N5O2S
Molecular Weight555.57 g/mol
Exact Mass555.17
IUPAC Name(3R,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide
SMILESO=S1(=O)[C@@H](c2ccccc2)CC[C@H](C(F)(F)F)N1Cc1cc(F)c(N2CCC(n3cnnc3)CC2)cc1F
InChIInChI=1S/C25H26F5N5O2S/c26-20-13-22(33-10-8-19(9-11-33)34-15-31-32-16-34)21(27)12-18(20)14-35-24(25(28,29)30)7-6-23(38(35,36)37)17-4-2-1-3-5-17/h1-5,12-13,15-16,19,23-24H,6-11,14H2/t23-,24-/m1/s1
InChIKeyMGLBELNSPGPLKZ-DNQXCXABSA-N
XLogP5.00
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.57
LogP ≤ 55.00
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 (3R,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide?
The IUPAC name of (3R,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide (CID 118222936) is (3R,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide.
What is the SMILES notation for (3R,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide?
The canonical SMILES for (3R,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide is O=S1(=O)[C@@H](c2ccccc2)CC[C@H](C(F)(F)F)N1Cc1cc(F)c(N2CCC(n3cnnc3)CC2)cc1F.
What is the InChIKey of (3R,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide?
The InChIKey is MGLBELNSPGPLKZ-DNQXCXABSA-N. The full InChI is InChI=1S/C25H26F5N5O2S/c26-20-13-22(33-10-8-19(9-11-33)34-15-31-32-16-34)21(27)12-18(20)14-35-24(25(28,29)30)7-6-23(38(35,36)37)17-4-2-1-3-5-17/h1-5,12-13,15-16,19,23-24H,6-11,14H2/t23-,24-/m1/s1.
What are the key properties of (3R,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide?
(3R,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide has a molecular weight of 555.57 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide is sourced from PubChem (CID 118222936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).