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

C25H27F4N5O2S — CID 118222937

IUPAC(3R,6S)-3-(difluoromethyl)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide
SMILESO=S1(=O)[C@H](c2ccccc2)CC[C@H](C(F)F)N1Cc1cc(F)c(N2CCC(n3cnnc3)CC2)cc1F
InChIInChI=1S/C25H27F4N5O2S/c26-20-13-23(32-10-8-19(9-11-32)33-15-30-31-16-33)21(27)12-18(20)14-34-22(25(28)29)6-7-24(37(34,35)36)17-4-2-1-3-5-17/h1-5,12-13,15-16,19,22,24-25H,6-11,14H2/t22-,24+/m1/s1
InChIKeyFAPNURMCDFILQS-VWNXMTODSA-N
MW537.58 g/mol
LogP4.70
Rot. Bonds6

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

(3R,6S)-3-(difluoromethyl)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide (PubChem CID 118222937) has the molecular formula C25H27F4N5O2S and a molecular weight of 537.58 g/mol. Its IUPAC name is (3R,6S)-3-(difluoromethyl)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide.

Molecular Properties

Compound Name(3R,6S)-3-(difluoromethyl)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide
PubChem CID118222937
Molecular FormulaC25H27F4N5O2S
Molecular Weight537.58 g/mol
Exact Mass537.18
IUPAC Name(3R,6S)-3-(difluoromethyl)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide
SMILESO=S1(=O)[C@H](c2ccccc2)CC[C@H](C(F)F)N1Cc1cc(F)c(N2CCC(n3cnnc3)CC2)cc1F
InChIInChI=1S/C25H27F4N5O2S/c26-20-13-23(32-10-8-19(9-11-32)33-15-30-31-16-33)21(27)12-18(20)14-34-22(25(28)29)6-7-24(37(34,35)36)17-4-2-1-3-5-17/h1-5,12-13,15-16,19,22,24-25H,6-11,14H2/t22-,24+/m1/s1
InChIKeyFAPNURMCDFILQS-VWNXMTODSA-N
XLogP4.70
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.58
LogP ≤ 54.70
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,6S)-3-(difluoromethyl)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide?
The IUPAC name of (3R,6S)-3-(difluoromethyl)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide (CID 118222937) is (3R,6S)-3-(difluoromethyl)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide.
What is the SMILES notation for (3R,6S)-3-(difluoromethyl)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide?
The canonical SMILES for (3R,6S)-3-(difluoromethyl)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide is O=S1(=O)[C@H](c2ccccc2)CC[C@H](C(F)F)N1Cc1cc(F)c(N2CCC(n3cnnc3)CC2)cc1F.
What is the InChIKey of (3R,6S)-3-(difluoromethyl)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide?
The InChIKey is FAPNURMCDFILQS-VWNXMTODSA-N. The full InChI is InChI=1S/C25H27F4N5O2S/c26-20-13-23(32-10-8-19(9-11-32)33-15-30-31-16-33)21(27)12-18(20)14-34-22(25(28)29)6-7-24(37(34,35)36)17-4-2-1-3-5-17/h1-5,12-13,15-16,19,22,24-25H,6-11,14H2/t22-,24+/m1/s1.
What are the key properties of (3R,6S)-3-(difluoromethyl)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide?
(3R,6S)-3-(difluoromethyl)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide has a molecular weight of 537.58 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-(difluoromethyl)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide is sourced from PubChem (CID 118222937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).