(E)-2-phenyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]ethenesulfonamide;2,2,2-trifluoroacetic acid

C37H41F3N4O4S — CID 44536148

About (E)-2-phenyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]ethenesulfonamide;2,2,2-trifluoroacetic acid

(E)-2-phenyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]ethenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 44536148) has the molecular formula C37H41F3N4O4S and a molecular weight of 694.82 g/mol. Its IUPAC name is (E)-2-phenyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]ethenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (E)-2-phenyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]ethenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44536148
• Molecular Formula: C37H41F3N4O4S
• Molecular Weight: 694.82 g/mol
• Exact Mass: 694.28
• IUPAC Name: (E)-2-phenyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]ethenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=S(=O)(/C=C/c1ccccc1)N(Cc1ccc(-c2ccc(CNCCc3ccccn3)cc2)cc1)CC1CCCCN1
• InChI: InChI=1S/C35H40N4O2S.C2HF3O2/c40-42(41,25-21-29-8-2-1-3-9-29)39(28-35-11-5-7-23-38-35)27-31-14-18-33(19-15-31)32-16-12-30(13-17-32)26-36-24-20-34-10-4-6-22-37-34;3-2(4,5)1(6)7/h1-4,6,8-10,12-19,21-22,25,35-36,38H,5,7,11,20,23-24,26-28H2;(H,6,7)/b25-21+
• InChIKey: RVSKLUUIAHXPNQ-JMFMGIQESA-N
• XLogP: 6.66
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.82
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-phenyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]ethenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (E)-2-phenyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]ethenesulfonamide;2,2,2-trifluoroacetic acid (CID 44536148) is (E)-2-phenyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]ethenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (E)-2-phenyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]ethenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (E)-2-phenyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]ethenesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(/C=C/c1ccccc1)N(Cc1ccc(-c2ccc(CNCCc3ccccn3)cc2)cc1)CC1CCCCN1.

What is the InChIKey of (E)-2-phenyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]ethenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is RVSKLUUIAHXPNQ-JMFMGIQESA-N. The full InChI is InChI=1S/C35H40N4O2S.C2HF3O2/c40-42(41,25-21-29-8-2-1-3-9-29)39(28-35-11-5-7-23-38-35)27-31-14-18-33(19-15-31)32-16-12-30(13-17-32)26-36-24-20-34-10-4-6-22-37-34;3-2(4,5)1(6)7/h1-4,6,8-10,12-19,21-22,25,35-36,38H,5,7,11,20,23-24,26-28H2;(H,6,7)/b25-21+;.

What are the key properties of (E)-2-phenyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]ethenesulfonamide;2,2,2-trifluoroacetic acid?

(E)-2-phenyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]ethenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 694.82 g/mol, XLogP of 6.66, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-phenyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]ethenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).