12-amino-8-(4-fluorophenyl)-4-[(3R,5S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C27H29F4N5O2S — CID 167115502

About 12-amino-8-(4-fluorophenyl)-4-[(3R,5S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

12-amino-8-(4-fluorophenyl)-4-[(3R,5S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 167115502) has the molecular formula C27H29F4N5O2S and a molecular weight of 563.62 g/mol. Its IUPAC name is 12-amino-8-(4-fluorophenyl)-4-[(3R,5S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

• Compound Name: 12-amino-8-(4-fluorophenyl)-4-[(3R,5S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• PubChem CID: 167115502
• Molecular Formula: C27H29F4N5O2S
• Molecular Weight: 563.62 g/mol
• Exact Mass: 563.20
• IUPAC Name: 12-amino-8-(4-fluorophenyl)-4-[(3R,5S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• SMILES: C=CC(O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C(F)(F)F)cc24)SCC(N)C3)C[C@@H]1C
• InChI: InChI=1S/C27H29F4N5O2S/c1-4-21(37)36-14(2)10-34(11-15(36)3)25-19-9-20(27(29,30)31)22(16-5-7-17(28)8-6-16)24-23(19)35(26(38)33-25)12-18(32)13-39-24/h4-9,14-15,18,21,37H,1,10-13,32H2,2-3H3/t14-,15+,18?,21?
• InChIKey: JRMFZXKXKQSDOI-CHLRHJHGSA-N
• XLogP: 4.06
• TPSA: 87.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.62
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-amino-8-(4-fluorophenyl)-4-[(3R,5S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The IUPAC name of 12-amino-8-(4-fluorophenyl)-4-[(3R,5S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 167115502) is 12-amino-8-(4-fluorophenyl)-4-[(3R,5S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

What is the SMILES notation for 12-amino-8-(4-fluorophenyl)-4-[(3R,5S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The canonical SMILES for 12-amino-8-(4-fluorophenyl)-4-[(3R,5S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is C=CC(O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C(F)(F)F)cc24)SCC(N)C3)C[C@@H]1C.

What is the InChIKey of 12-amino-8-(4-fluorophenyl)-4-[(3R,5S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The InChIKey is JRMFZXKXKQSDOI-CHLRHJHGSA-N. The full InChI is InChI=1S/C27H29F4N5O2S/c1-4-21(37)36-14(2)10-34(11-15(36)3)25-19-9-20(27(29,30)31)22(16-5-7-17(28)8-6-16)24-23(19)35(26(38)33-25)12-18(32)13-39-24/h4-9,14-15,18,21,37H,1,10-13,32H2,2-3H3/t14-,15+,18?,21?.

What are the key properties of 12-amino-8-(4-fluorophenyl)-4-[(3R,5S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

12-amino-8-(4-fluorophenyl)-4-[(3R,5S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 563.62 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-amino-8-(4-fluorophenyl)-4-[(3R,5S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 167115502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).