8-(2,4-difluorophenyl)-4-[(2S)-2-methylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C23H21F5N4OS — CID 156520045

About 8-(2,4-difluorophenyl)-4-[(2S)-2-methylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

8-(2,4-difluorophenyl)-4-[(2S)-2-methylpiperazin-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 156520045) has the molecular formula C23H21F5N4OS and a molecular weight of 496.51 g/mol. Its IUPAC name is 8-(2,4-difluorophenyl)-4-[(2S)-2-methylpiperazin-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: 8-(2,4-difluorophenyl)-4-[(2S)-2-methylpiperazin-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: 156520045
• Molecular Formula: C23H21F5N4OS
• Molecular Weight: 496.51 g/mol
• Exact Mass: 496.14
• IUPAC Name: 8-(2,4-difluorophenyl)-4-[(2S)-2-methylpiperazin-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[C@H]1CNCCN1c1nc(=O)n2c3c(c(-c4ccc(F)cc4F)c(C(F)(F)F)cc13)SCCC2
• InChI: InChI=1S/C23H21F5N4OS/c1-12-11-29-5-7-31(12)21-15-10-16(23(26,27)28)18(14-4-3-13(24)9-17(14)25)20-19(15)32(22(33)30-21)6-2-8-34-20/h3-4,9-10,12,29H,2,5-8,11H2,1H3/t12-/m0/s1
• InChIKey: KDMNZLLXJVWZTK-LBPRGKRZSA-N
• XLogP: 4.65
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.51
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-difluorophenyl)-4-[(2S)-2-methylpiperazin-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 8-(2,4-difluorophenyl)-4-[(2S)-2-methylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 156520045) is 8-(2,4-difluorophenyl)-4-[(2S)-2-methylpiperazin-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 8-(2,4-difluorophenyl)-4-[(2S)-2-methylpiperazin-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 8-(2,4-difluorophenyl)-4-[(2S)-2-methylpiperazin-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[C@H]1CNCCN1c1nc(=O)n2c3c(c(-c4ccc(F)cc4F)c(C(F)(F)F)cc13)SCCC2.

What is the InChIKey of 8-(2,4-difluorophenyl)-4-[(2S)-2-methylpiperazin-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 KDMNZLLXJVWZTK-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H21F5N4OS/c1-12-11-29-5-7-31(12)21-15-10-16(23(26,27)28)18(14-4-3-13(24)9-17(14)25)20-19(15)32(22(33)30-21)6-2-8-34-20/h3-4,9-10,12,29H,2,5-8,11H2,1H3/t12-/m0/s1.

What are the key properties of 8-(2,4-difluorophenyl)-4-[(2S)-2-methylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

8-(2,4-difluorophenyl)-4-[(2S)-2-methylpiperazin-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 496.51 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,4-difluorophenyl)-4-[(2S)-2-methylpiperazin-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 156520045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).