1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetaldehyde

C55H55Cl2F3N8O7S2 — CID 158476656

About 1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetaldehyde

1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetaldehyde (PubChem CID 158476656) has the molecular formula C55H55Cl2F3N8O7S2 and a molecular weight of 1132.13 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158476656
• Molecular Formula: C55H55Cl2F3N8O7S2
• Molecular Weight: 1132.13 g/mol
• Exact Mass: 1130.30
• IUPAC Name: 1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](Cc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.O=CC(F)(F)F.O=S(=O)(c1ccccc1)n1cc(-c2nc(C[C@@H]3CCCNC3)ncc2Cl)c2ccccc21
• InChI: InChI=1S/C29H31ClN4O4S.C24H23ClN4O2S.C2HF3O/c1-29(2,3)38-28(35)33-15-9-10-20(18-33)16-26-31-17-24(30)27(32-26)23-19-34(25-14-8-7-13-22(23)25)39(36,37)21-11-5-4-6-12-21;25-21-15-27-23(13-17-7-6-12-26-14-17)28-24(21)20-16-29(22-11-5-4-10-19(20)22)32(30,31)18-8-2-1-3-9-18;3-2(4,5)1-6/h4-8,11-14,17,19-20H,9-10,15-16,18H2,1-3H3;1-5,8-11,15-17,26H,6-7,12-14H2;1H/t20-;17-;/m00./s1
• InChIKey: HHADXZWTTYGSTN-HEYCDYQBSA-N
• XLogP: 11.46
• TPSA: 188.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.13
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetaldehyde (CID 158476656) is 1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CCC[C@@H](Cc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.O=CC(F)(F)F.O=S(=O)(c1ccccc1)n1cc(-c2nc(C[C@@H]3CCCNC3)ncc2Cl)c2ccccc21.

What is the InChIKey of 1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?

The InChIKey is HHADXZWTTYGSTN-HEYCDYQBSA-N. The full InChI is InChI=1S/C29H31ClN4O4S.C24H23ClN4O2S.C2HF3O/c1-29(2,3)38-28(35)33-15-9-10-20(18-33)16-26-31-17-24(30)27(32-26)23-19-34(25-14-8-7-13-22(23)25)39(36,37)21-11-5-4-6-12-21;25-21-15-27-23(13-17-7-6-12-26-14-17)28-24(21)20-16-29(22-11-5-4-10-19(20)22)32(30,31)18-8-2-1-3-9-18;3-2(4,5)1-6/h4-8,11-14,17,19-20H,9-10,15-16,18H2,1-3H3;1-5,8-11,15-17,26H,6-7,12-14H2;1H/t20-;17-;/m00./s1.

What are the key properties of 1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?

1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetaldehyde has a molecular weight of 1132.13 g/mol, XLogP of 11.46, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158476656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).