3-(4-phenoxyphenyl)-1-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid

C39H44F3N5O4 — CID 44533810

About 3-(4-phenoxyphenyl)-1-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid

3-(4-phenoxyphenyl)-1-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 44533810) has the molecular formula C39H44F3N5O4 and a molecular weight of 703.81 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)-1-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(4-phenoxyphenyl)-1-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid
• PubChem CID: 44533810
• Molecular Formula: C39H44F3N5O4
• Molecular Weight: 703.81 g/mol
• Exact Mass: 703.33
• IUPAC Name: 3-(4-phenoxyphenyl)-1-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1ccc(Oc2ccccc2)cc1)N(CCN1CCCC1)Cc1ccc(-c2ccc(CN3CCNCC3)cc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C37H43N5O2.C2HF3O2/c43-37(39-34-16-18-36(19-17-34)44-35-6-2-1-3-7-35)42(27-26-40-22-4-5-23-40)29-31-10-14-33(15-11-31)32-12-8-30(9-13-32)28-41-24-20-38-21-25-41;3-2(4,5)1(6)7/h1-3,6-19,38H,4-5,20-29H2,(H,39,43);(H,6,7)
• InChIKey: UHQNUEMBRVZXTO-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 97.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.81
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxyphenyl)-1-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(4-phenoxyphenyl)-1-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid (CID 44533810) is 3-(4-phenoxyphenyl)-1-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(4-phenoxyphenyl)-1-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(4-phenoxyphenyl)-1-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(Oc2ccccc2)cc1)N(CCN1CCCC1)Cc1ccc(-c2ccc(CN3CCNCC3)cc2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(4-phenoxyphenyl)-1-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid?

The InChIKey is UHQNUEMBRVZXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O2.C2HF3O2/c43-37(39-34-16-18-36(19-17-34)44-35-6-2-1-3-7-35)42(27-26-40-22-4-5-23-40)29-31-10-14-33(15-11-31)32-12-8-30(9-13-32)28-41-24-20-38-21-25-41;3-2(4,5)1(6)7/h1-3,6-19,38H,4-5,20-29H2,(H,39,43);(H,6,7).

What are the key properties of 3-(4-phenoxyphenyl)-1-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid?

3-(4-phenoxyphenyl)-1-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 703.81 g/mol, XLogP of 7.31, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-phenoxyphenyl)-1-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44533810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).