5-[(4Z,8S)-16-[(1,1-dioxothian-2-yl)methoxy]-4-ethylidene-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline

C29H33F5N6O4S — CID 177041500

About 5-[(4Z,8S)-16-[(1,1-dioxothian-2-yl)methoxy]-4-ethylidene-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline

5-[(4Z,8S)-16-[(1,1-dioxothian-2-yl)methoxy]-4-ethylidene-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline (PubChem CID 177041500) has the molecular formula C29H33F5N6O4S and a molecular weight of 656.68 g/mol. Its IUPAC name is 5-[(4Z,8S)-16-[(1,1-dioxothian-2-yl)methoxy]-4-ethylidene-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 5-[(4Z,8S)-16-[(1,1-dioxothian-2-yl)methoxy]-4-ethylidene-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
• PubChem CID: 177041500
• Molecular Formula: C29H33F5N6O4S
• Molecular Weight: 656.68 g/mol
• Exact Mass: 656.22
• IUPAC Name: 5-[(4Z,8S)-16-[(1,1-dioxothian-2-yl)methoxy]-4-ethylidene-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
• SMILES: C/C=C1/CNc2nc(OCC3CCCCS3(=O)=O)nc3c(F)c(-c4cc(N)c(F)c(C)c4C(F)(F)F)nc(c23)O[C@@H](C)CCN1
• InChI: InChI=1S/C29H33F5N6O4S/c1-4-16-12-37-26-20-25(39-28(40-26)43-13-17-7-5-6-10-45(17,41)42)23(31)24(38-27(20)44-14(2)8-9-36-16)18-11-19(35)22(30)15(3)21(18)29(32,33)34/h4,11,14,17,36H,5-10,12-13,35H2,1-3H3,(H,37,39,40)/b16-4-/t14-,17?/m0/s1
• InChIKey: FYWYXHXMORENHF-JFPDCUAHSA-N
• XLogP: 5.30
• TPSA: 141.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.68
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4Z,8S)-16-[(1,1-dioxothian-2-yl)methoxy]-4-ethylidene-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?

The IUPAC name of 5-[(4Z,8S)-16-[(1,1-dioxothian-2-yl)methoxy]-4-ethylidene-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline (CID 177041500) is 5-[(4Z,8S)-16-[(1,1-dioxothian-2-yl)methoxy]-4-ethylidene-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline.

What is the SMILES notation for 5-[(4Z,8S)-16-[(1,1-dioxothian-2-yl)methoxy]-4-ethylidene-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?

The canonical SMILES for 5-[(4Z,8S)-16-[(1,1-dioxothian-2-yl)methoxy]-4-ethylidene-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline is C/C=C1/CNc2nc(OCC3CCCCS3(=O)=O)nc3c(F)c(-c4cc(N)c(F)c(C)c4C(F)(F)F)nc(c23)O[C@@H](C)CCN1.

What is the InChIKey of 5-[(4Z,8S)-16-[(1,1-dioxothian-2-yl)methoxy]-4-ethylidene-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?

The InChIKey is FYWYXHXMORENHF-JFPDCUAHSA-N. The full InChI is InChI=1S/C29H33F5N6O4S/c1-4-16-12-37-26-20-25(39-28(40-26)43-13-17-7-5-6-10-45(17,41)42)23(31)24(38-27(20)44-14(2)8-9-36-16)18-11-19(35)22(30)15(3)21(18)29(32,33)34/h4,11,14,17,36H,5-10,12-13,35H2,1-3H3,(H,37,39,40)/b16-4-/t14-,17?/m0/s1.

What are the key properties of 5-[(4Z,8S)-16-[(1,1-dioxothian-2-yl)methoxy]-4-ethylidene-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?

5-[(4Z,8S)-16-[(1,1-dioxothian-2-yl)methoxy]-4-ethylidene-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline has a molecular weight of 656.68 g/mol, XLogP of 5.30, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4Z,8S)-16-[(1,1-dioxothian-2-yl)methoxy]-4-ethylidene-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 177041500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).