1-(cyclopropylmethyl)-3-[2-fluoro-4-[4-[[3-[3-(furan-2-yl)propanoyl]phenyl]methyl]piperazine-1-carbonyl]phenyl]urea;2,2,2-trifluoroacetic acid

C32H34F4N4O6 — CID 159773791

About 1-(cyclopropylmethyl)-3-[2-fluoro-4-[4-[[3-[3-(furan-2-yl)propanoyl]phenyl]methyl]piperazine-1-carbonyl]phenyl]urea;2,2,2-trifluoroacetic acid

1-(cyclopropylmethyl)-3-[2-fluoro-4-[4-[[3-[3-(furan-2-yl)propanoyl]phenyl]methyl]piperazine-1-carbonyl]phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 159773791) has the molecular formula C32H34F4N4O6 and a molecular weight of 646.64 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[2-fluoro-4-[4-[[3-[3-(furan-2-yl)propanoyl]phenyl]methyl]piperazine-1-carbonyl]phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-3-[2-fluoro-4-[4-[[3-[3-(furan-2-yl)propanoyl]phenyl]methyl]piperazine-1-carbonyl]phenyl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 159773791
• Molecular Formula: C32H34F4N4O6
• Molecular Weight: 646.64 g/mol
• Exact Mass: 646.24
• IUPAC Name: 1-(cyclopropylmethyl)-3-[2-fluoro-4-[4-[[3-[3-(furan-2-yl)propanoyl]phenyl]methyl]piperazine-1-carbonyl]phenyl]urea;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCC1CC1)Nc1ccc(C(=O)N2CCN(Cc3cccc(C(=O)CCc4ccco4)c3)CC2)cc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H33FN4O4.C2HF3O2/c31-26-18-24(8-10-27(26)33-30(38)32-19-21-6-7-21)29(37)35-14-12-34(13-15-35)20-22-3-1-4-23(17-22)28(36)11-9-25-5-2-16-39-25;3-2(4,5)1(6)7/h1-5,8,10,16-18,21H,6-7,9,11-15,19-20H2,(H2,32,33,38);(H,6,7)
• InChIKey: DLXATYHOVNAVAB-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 132.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.64
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[2-fluoro-4-[4-[[3-[3-(furan-2-yl)propanoyl]phenyl]methyl]piperazine-1-carbonyl]phenyl]urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-(cyclopropylmethyl)-3-[2-fluoro-4-[4-[[3-[3-(furan-2-yl)propanoyl]phenyl]methyl]piperazine-1-carbonyl]phenyl]urea;2,2,2-trifluoroacetic acid (CID 159773791) is 1-(cyclopropylmethyl)-3-[2-fluoro-4-[4-[[3-[3-(furan-2-yl)propanoyl]phenyl]methyl]piperazine-1-carbonyl]phenyl]urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-(cyclopropylmethyl)-3-[2-fluoro-4-[4-[[3-[3-(furan-2-yl)propanoyl]phenyl]methyl]piperazine-1-carbonyl]phenyl]urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-(cyclopropylmethyl)-3-[2-fluoro-4-[4-[[3-[3-(furan-2-yl)propanoyl]phenyl]methyl]piperazine-1-carbonyl]phenyl]urea;2,2,2-trifluoroacetic acid is O=C(NCC1CC1)Nc1ccc(C(=O)N2CCN(Cc3cccc(C(=O)CCc4ccco4)c3)CC2)cc1F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-(cyclopropylmethyl)-3-[2-fluoro-4-[4-[[3-[3-(furan-2-yl)propanoyl]phenyl]methyl]piperazine-1-carbonyl]phenyl]urea;2,2,2-trifluoroacetic acid?

The InChIKey is DLXATYHOVNAVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O4.C2HF3O2/c31-26-18-24(8-10-27(26)33-30(38)32-19-21-6-7-21)29(37)35-14-12-34(13-15-35)20-22-3-1-4-23(17-22)28(36)11-9-25-5-2-16-39-25;3-2(4,5)1(6)7/h1-5,8,10,16-18,21H,6-7,9,11-15,19-20H2,(H2,32,33,38);(H,6,7).

What are the key properties of 1-(cyclopropylmethyl)-3-[2-fluoro-4-[4-[[3-[3-(furan-2-yl)propanoyl]phenyl]methyl]piperazine-1-carbonyl]phenyl]urea;2,2,2-trifluoroacetic acid?

1-(cyclopropylmethyl)-3-[2-fluoro-4-[4-[[3-[3-(furan-2-yl)propanoyl]phenyl]methyl]piperazine-1-carbonyl]phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 646.64 g/mol, XLogP of 5.36, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-3-[2-fluoro-4-[4-[[3-[3-(furan-2-yl)propanoyl]phenyl]methyl]piperazine-1-carbonyl]phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159773791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).