1-[[4-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylurea;2,2,2-trifluoroacetic acid

C39H44F3N5O5 — CID 44534943

IUPAC1-[[4-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylurea;2,2,2-trifluoroacetic acid
SMILESCN1CCN(CCCN(Cc2ccc(-c3ccc(CNCc4ccc5c(c4)OCO5)cc3)cc2)C(=O)Nc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C37H43N5O3.C2HF3O2/c1-40-20-22-41(23-21-40)18-5-19-42(37(43)39-34-6-3-2-4-7-34)27-30-10-15-33(16-11-30)32-13-8-29(9-14-32)25-38-26-31-12-17-35-36(24-31)45-28-44-35;3-2(4,5)1(6)7/h2-4,6-17,24,38H,5,18-23,25-28H2,1H3,(H,39,43);(H,6,7)
InChIKeyJLXFLHLPGDAYBX-UHFFFAOYSA-N
MW719.81 g/mol
LogP6.68
Rot. Bonds12

About 1-[[4-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylurea;2,2,2-trifluoroacetic acid

1-[[4-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylurea;2,2,2-trifluoroacetic acid (PubChem CID 44534943) has the molecular formula C39H44F3N5O5 and a molecular weight of 719.81 g/mol. Its IUPAC name is 1-[[4-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[4-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylurea;2,2,2-trifluoroacetic acid
PubChem CID44534943
Molecular FormulaC39H44F3N5O5
Molecular Weight719.81 g/mol
Exact Mass719.33
IUPAC Name1-[[4-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylurea;2,2,2-trifluoroacetic acid
SMILESCN1CCN(CCCN(Cc2ccc(-c3ccc(CNCc4ccc5c(c4)OCO5)cc3)cc2)C(=O)Nc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C37H43N5O3.C2HF3O2/c1-40-20-22-41(23-21-40)18-5-19-42(37(43)39-34-6-3-2-4-7-34)27-30-10-15-33(16-11-30)32-13-8-29(9-14-32)25-38-26-31-12-17-35-36(24-31)45-28-44-35;3-2(4,5)1(6)7/h2-4,6-17,24,38H,5,18-23,25-28H2,1H3,(H,39,43);(H,6,7)
InChIKeyJLXFLHLPGDAYBX-UHFFFAOYSA-N
XLogP6.68
TPSA106.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.81
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[4-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylurea;2,2,2-trifluoroacetic acid (CID 44534943) is 1-[[4-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[4-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[4-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylurea;2,2,2-trifluoroacetic acid is CN1CCN(CCCN(Cc2ccc(-c3ccc(CNCc4ccc5c(c4)OCO5)cc3)cc2)C(=O)Nc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[4-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylurea;2,2,2-trifluoroacetic acid?
The InChIKey is JLXFLHLPGDAYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O3.C2HF3O2/c1-40-20-22-41(23-21-40)18-5-19-42(37(43)39-34-6-3-2-4-7-34)27-30-10-15-33(16-11-30)32-13-8-29(9-14-32)25-38-26-31-12-17-35-36(24-31)45-28-44-35;3-2(4,5)1(6)7/h2-4,6-17,24,38H,5,18-23,25-28H2,1H3,(H,39,43);(H,6,7).
What are the key properties of 1-[[4-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylurea;2,2,2-trifluoroacetic acid?
1-[[4-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylurea;2,2,2-trifluoroacetic acid has a molecular weight of 719.81 g/mol, XLogP of 6.68, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).