3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-2-fluoro-N-[(2S,3R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide

C31H37F5N4O4S — CID 69357410

About 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-2-fluoro-N-[(2S,3R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide

3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-2-fluoro-N-[(2S,3R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide (PubChem CID 69357410) has the molecular formula C31H37F5N4O4S and a molecular weight of 656.72 g/mol. Its IUPAC name is 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-2-fluoro-N-[(2S,3R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-2-fluoro-N-[(2S,3R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
• PubChem CID: 69357410
• Molecular Formula: C31H37F5N4O4S
• Molecular Weight: 656.72 g/mol
• Exact Mass: 656.25
• IUPAC Name: 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-2-fluoro-N-[(2S,3R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccc(F)c(C(F)(F)F)c2)c(F)c(N2CCCCS2(O)O)c1
• InChI: InChI=1S/C31H37F5N4O4S/c1-2-38-22-16-23(29(33)27(17-22)40-12-6-7-13-45(40,43)44)30(42)39-26(15-20-8-4-3-5-9-20)28(41)19-37-18-21-10-11-25(32)24(14-21)31(34,35)36/h3-5,8-11,14,16-17,26,28,37-38,41,43-44H,2,6-7,12-13,15,18-19H2,1H3,(H,39,42)/t26-,28+/m0/s1
• InChIKey: CPBWSEBKHLYHGM-XTEPFMGCSA-N
• XLogP: 6.17
• TPSA: 117.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.72
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-2-fluoro-N-[(2S,3R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide?

The IUPAC name of 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-2-fluoro-N-[(2S,3R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide (CID 69357410) is 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-2-fluoro-N-[(2S,3R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide.

What is the SMILES notation for 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-2-fluoro-N-[(2S,3R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide?

The canonical SMILES for 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-2-fluoro-N-[(2S,3R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccc(F)c(C(F)(F)F)c2)c(F)c(N2CCCCS2(O)O)c1.

What is the InChIKey of 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-2-fluoro-N-[(2S,3R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide?

The InChIKey is CPBWSEBKHLYHGM-XTEPFMGCSA-N. The full InChI is InChI=1S/C31H37F5N4O4S/c1-2-38-22-16-23(29(33)27(17-22)40-12-6-7-13-45(40,43)44)30(42)39-26(15-20-8-4-3-5-9-20)28(41)19-37-18-21-10-11-25(32)24(14-21)31(34,35)36/h3-5,8-11,14,16-17,26,28,37-38,41,43-44H,2,6-7,12-13,15,18-19H2,1H3,(H,39,42)/t26-,28+/m0/s1.

What are the key properties of 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-2-fluoro-N-[(2S,3R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide?

3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-2-fluoro-N-[(2S,3R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide has a molecular weight of 656.72 g/mol, XLogP of 6.17, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-2-fluoro-N-[(2S,3R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 69357410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).