bis(4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);bis(4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetic acid;bis([1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol)

C177H213F14N13O28S7 — CID 157444804

IUPACbis(4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);bis(4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetic acid;bis([1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol)
SMILESC[C@H]1CC[C@@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CO)CCC(O)CC2)cc1F.C[C@H]1CC[C@@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CO)CCC(O)CC2)cc1F.C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CO)CCC(O)CC2)cc1F.C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CO)CCC(O)CC2)cc1F.C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CO)CCC(n3cnnc3)CC2)cc1F.C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CO)CCC(n3cnnc3)CC2)cc1F.C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(OCC(=O)O)COC2)cc1F
InChIInChI=1S/2C27H32F2N4O3S.4C25H31F2NO4S.C23H25F2NO6S/c2*1-19-7-8-26(20-5-3-2-4-6-20)37(35,36)33(19)15-21-13-25(29)23(14-24(21)28)27(16-34)11-9-22(10-12-27)32-17-30-31-18-32;4*1-17-7-8-24(18-5-3-2-4-6-18)33(31,32)28(17)15-19-13-23(27)21(14-22(19)26)25(16-29)11-9-20(30)10-12-25;1-15-7-8-21(16-5-3-2-4-6-16)33(29,30)26(15)11-17-9-20(25)18(10-19(17)24)23(13-31-14-23)32-12-22(27)28/h2*2-6,13-14,17-19,22,26,34H,7-12,15-16H2,1H3;4*2-6,13-14,17,20,24,29-30H,7-12,15-16H2,1H3;2-6,9-10,15,21H,7-8,11-14H2,1H3,(H,27,28)/t2*19-,22?,26+,27?;2*17-,20?,24+,25?;2*17-,20?,24-,25?;15-,21+/m0000000/s1
InChIKeyBSCDSXOAVLPNOH-OHKXBGLASA-N
MW3461.15 g/mol
LogP29.40
Rot. Bonds39

About bis(4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);bis(4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetic acid;bis([1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol)

bis(4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);bis(4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetic acid;bis([1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol) (PubChem CID 157444804) has the molecular formula C177H213F14N13O28S7 and a molecular weight of 3461.15 g/mol. Its IUPAC name is bis(4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);bis(4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetic acid;bis([1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol).

Molecular Properties

Compound Namebis(4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);bis(4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetic acid;bis([1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol)
PubChem CID157444804
Molecular FormulaC177H213F14N13O28S7
Molecular Weight3461.15 g/mol
Exact Mass3458.35
IUPAC Namebis(4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);bis(4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetic acid;bis([1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol)
SMILESC[C@H]1CC[C@@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CO)CCC(O)CC2)cc1F.C[C@H]1CC[C@@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CO)CCC(O)CC2)cc1F.C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CO)CCC(O)CC2)cc1F.C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CO)CCC(O)CC2)cc1F.C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CO)CCC(n3cnnc3)CC2)cc1F.C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CO)CCC(n3cnnc3)CC2)cc1F.C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(OCC(=O)O)COC2)cc1F
InChIInChI=1S/2C27H32F2N4O3S.4C25H31F2NO4S.C23H25F2NO6S/c2*1-19-7-8-26(20-5-3-2-4-6-20)37(35,36)33(19)15-21-13-25(29)23(14-24(21)28)27(16-34)11-9-22(10-12-27)32-17-30-31-18-32;4*1-17-7-8-24(18-5-3-2-4-6-18)33(31,32)28(17)15-19-13-23(27)21(14-22(19)26)25(16-29)11-9-20(30)10-12-25;1-15-7-8-21(16-5-3-2-4-6-16)33(29,30)26(15)11-17-9-20(25)18(10-19(17)24)23(13-31-14-23)32-12-22(27)28/h2*2-6,13-14,17-19,22,26,34H,7-12,15-16H2,1H3;4*2-6,13-14,17,20,24,29-30H,7-12,15-16H2,1H3;2-6,9-10,15,21H,7-8,11-14H2,1H3,(H,27,28)/t2*19-,22?,26+,27?;2*17-,20?,24+,25?;2*17-,20?,24-,25?;15-,21+/m0000000/s1
InChIKeyBSCDSXOAVLPNOH-OHKXBGLASA-N
XLogP29.40
TPSA581.14 Ų
H-Bond Donors11
H-Bond Acceptors33
Rotatable Bonds39
Heavy Atoms239
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003461.15
LogP ≤ 529.40
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1033

Analyze bis(4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);bis(4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetic acid;bis([1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);bis(4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetic acid;bis([1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol)?
The IUPAC name of bis(4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);bis(4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetic acid;bis([1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol) (CID 157444804) is bis(4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);bis(4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetic acid;bis([1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol).
What is the SMILES notation for bis(4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);bis(4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetic acid;bis([1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol)?
The canonical SMILES for bis(4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);bis(4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetic acid;bis([1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol) is C[C@H]1CC[C@@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CO)CCC(O)CC2)cc1F.C[C@H]1CC[C@@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CO)CCC(O)CC2)cc1F.C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CO)CCC(O)CC2)cc1F.C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CO)CCC(O)CC2)cc1F.C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CO)CCC(n3cnnc3)CC2)cc1F.C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CO)CCC(n3cnnc3)CC2)cc1F.C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(OCC(=O)O)COC2)cc1F.
What is the InChIKey of bis(4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);bis(4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetic acid;bis([1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol)?
The InChIKey is BSCDSXOAVLPNOH-OHKXBGLASA-N. The full InChI is InChI=1S/2C27H32F2N4O3S.4C25H31F2NO4S.C23H25F2NO6S/c2*1-19-7-8-26(20-5-3-2-4-6-20)37(35,36)33(19)15-21-13-25(29)23(14-24(21)28)27(16-34)11-9-22(10-12-27)32-17-30-31-18-32;4*1-17-7-8-24(18-5-3-2-4-6-18)33(31,32)28(17)15-19-13-23(27)21(14-22(19)26)25(16-29)11-9-20(30)10-12-25;1-15-7-8-21(16-5-3-2-4-6-16)33(29,30)26(15)11-17-9-20(25)18(10-19(17)24)23(13-31-14-23)32-12-22(27)28/h2*2-6,13-14,17-19,22,26,34H,7-12,15-16H2,1H3;4*2-6,13-14,17,20,24,29-30H,7-12,15-16H2,1H3;2-6,9-10,15,21H,7-8,11-14H2,1H3,(H,27,28)/t2*19-,22?,26+,27?;2*17-,20?,24+,25?;2*17-,20?,24-,25?;15-,21+/m0000000/s1.
What are the key properties of bis(4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);bis(4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetic acid;bis([1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol)?
bis(4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);bis(4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetic acid;bis([1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol) has a molecular weight of 3461.15 g/mol, XLogP of 29.40, 39 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);bis(4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol);2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetic acid;bis([1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol) is sourced from PubChem (CID 157444804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).