(4-aminophenyl)-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

C33H30ClF3N6O5S — CID 118025146

About (4-aminophenyl)-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

(4-aminophenyl)-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 118025146) has the molecular formula C33H30ClF3N6O5S and a molecular weight of 715.15 g/mol. Its IUPAC name is (4-aminophenyl)-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4-aminophenyl)-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 118025146
• Molecular Formula: C33H30ClF3N6O5S
• Molecular Weight: 715.15 g/mol
• Exact Mass: 714.16
• IUPAC Name: (4-aminophenyl)-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: Nc1ccc(C(=O)N2CCCC(CNc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H29ClN6O3S.C2HF3O2/c32-27-18-35-31(34-17-21-7-6-16-37(19-21)30(39)22-12-14-23(33)15-13-22)36-29(27)26-20-38(28-11-5-4-10-25(26)28)42(40,41)24-8-2-1-3-9-24;3-2(4,5)1(6)7/h1-5,8-15,18,20-21H,6-7,16-17,19,33H2,(H,34,35,36);(H,6,7)
• InChIKey: MSHATKRSMALNSK-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 160.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.15
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (4-aminophenyl)-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 118025146) is (4-aminophenyl)-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (4-aminophenyl)-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (4-aminophenyl)-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is Nc1ccc(C(=O)N2CCCC(CNc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of (4-aminophenyl)-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is MSHATKRSMALNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN6O3S.C2HF3O2/c32-27-18-35-31(34-17-21-7-6-16-37(19-21)30(39)22-12-14-23(33)15-13-22)36-29(27)26-20-38(28-11-5-4-10-25(26)28)42(40,41)24-8-2-1-3-9-24;3-2(4,5)1(6)7/h1-5,8-15,18,20-21H,6-7,16-17,19,33H2,(H,34,35,36);(H,6,7).

What are the key properties of (4-aminophenyl)-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?

(4-aminophenyl)-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 715.15 g/mol, XLogP of 6.17, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminophenyl)-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118025146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).