1-[(3S)-4-[(12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C33H38F5N5OS — CID 175707812

About 1-[(3S)-4-[(12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-4-[(12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 175707812) has the molecular formula C33H38F5N5OS and a molecular weight of 647.76 g/mol. Its IUPAC name is 1-[(3S)-4-[(12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-4-[(12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 175707812
• Molecular Formula: C33H38F5N5OS
• Molecular Weight: 647.76 g/mol
• Exact Mass: 647.27
• IUPAC Name: 1-[(3S)-4-[(12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(C2=NCN3c4c2cc(C(F)(F)F)c(-c2ccc(F)cc2F)c4SC[C@@H]3CC2CCN(CC)CC2)[C@@H](C)C1
• InChI: InChI=1S/C33H38F5N5OS/c1-4-28(44)41-12-13-42(20(3)17-41)32-25-16-26(33(36,37)38)29(24-7-6-22(34)15-27(24)35)31-30(25)43(19-39-32)23(18-45-31)14-21-8-10-40(5-2)11-9-21/h4,6-7,15-16,20-21,23H,1,5,8-14,17-19H2,2-3H3/t20-,23-/m0/s1
• InChIKey: RPXICHJTMKVSOQ-REWPJTCUSA-N
• XLogP: 6.49
• TPSA: 42.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.76
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[(12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-4-[(12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 175707812) is 1-[(3S)-4-[(12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-4-[(12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-4-[(12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C2=NCN3c4c2cc(C(F)(F)F)c(-c2ccc(F)cc2F)c4SC[C@@H]3CC2CCN(CC)CC2)[C@@H](C)C1.

What is the InChIKey of 1-[(3S)-4-[(12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is RPXICHJTMKVSOQ-REWPJTCUSA-N. The full InChI is InChI=1S/C33H38F5N5OS/c1-4-28(44)41-12-13-42(20(3)17-41)32-25-16-26(33(36,37)38)29(24-7-6-22(34)15-27(24)35)31-30(25)43(19-39-32)23(18-45-31)14-21-8-10-40(5-2)11-9-21/h4,6-7,15-16,20-21,23H,1,5,8-14,17-19H2,2-3H3/t20-,23-/m0/s1.

What are the key properties of 1-[(3S)-4-[(12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

1-[(3S)-4-[(12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 647.76 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-[(12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175707812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).