4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N-methyl-N-(2-phenylethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid

C36H41Cl2F3N4O3S — CID 67319155

About 4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N-methyl-N-(2-phenylethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid

4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N-methyl-N-(2-phenylethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 67319155) has the molecular formula C36H41Cl2F3N4O3S and a molecular weight of 737.72 g/mol. Its IUPAC name is 4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N-methyl-N-(2-phenylethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N-methyl-N-(2-phenylethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 67319155
• Molecular Formula: C36H41Cl2F3N4O3S
• Molecular Weight: 737.72 g/mol
• Exact Mass: 736.22
• IUPAC Name: 4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N-methyl-N-(2-phenylethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid
• SMILES: CN(CCc1ccccc1)c1nc(-c2ccc(OCCCCNC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cc2)cs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H40Cl2N4OS.C2HF3O2/c1-39(19-15-26-7-3-2-4-8-26)34-38-33(25-42-34)28-10-12-30(13-11-28)41-22-6-5-18-37-29-16-20-40(21-17-29)24-27-9-14-31(35)32(36)23-27;3-2(4,5)1(6)7/h2-4,7-14,23,25,29,37H,5-6,15-22,24H2,1H3;(H,6,7)
• InChIKey: PRLFNDGBCSCDAJ-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.72
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N-methyl-N-(2-phenylethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N-methyl-N-(2-phenylethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid (CID 67319155) is 4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N-methyl-N-(2-phenylethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N-methyl-N-(2-phenylethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N-methyl-N-(2-phenylethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid is CN(CCc1ccccc1)c1nc(-c2ccc(OCCCCNC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cc2)cs1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N-methyl-N-(2-phenylethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is PRLFNDGBCSCDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40Cl2N4OS.C2HF3O2/c1-39(19-15-26-7-3-2-4-8-26)34-38-33(25-42-34)28-10-12-30(13-11-28)41-22-6-5-18-37-29-16-20-40(21-17-29)24-27-9-14-31(35)32(36)23-27;3-2(4,5)1(6)7/h2-4,7-14,23,25,29,37H,5-6,15-22,24H2,1H3;(H,6,7).

What are the key properties of 4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N-methyl-N-(2-phenylethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid?

4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N-methyl-N-(2-phenylethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 737.72 g/mol, XLogP of 8.84, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N-methyl-N-(2-phenylethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67319155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).