1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)

C29H33F6N5O7 — CID 117077020

About 1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)

1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077020) has the molecular formula C29H33F6N5O7 and a molecular weight of 677.60 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117077020
• Molecular Formula: C29H33F6N5O7
• Molecular Weight: 677.60 g/mol
• Exact Mass: 677.23
• IUPAC Name: 1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1cccc(CN(CCCN2CCOCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H31N5O3.2C2HF3O2/c1-32-24-5-2-4-20(16-24)19-30(11-3-10-29-12-14-33-15-13-29)25(31)28-23-8-6-21(7-9-23)22-17-26-27-18-22;2*3-2(4,5)1(6)7/h2,4-9,16-18H,3,10-15,19H2,1H3,(H,26,27)(H,28,31);2*(H,6,7)
• InChIKey: FPMIEXWBBAKBMJ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 157.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.60
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) (CID 117077020) is 1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) is COc1cccc(CN(CCCN2CCOCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FPMIEXWBBAKBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3.2C2HF3O2/c1-32-24-5-2-4-20(16-24)19-30(11-3-10-29-12-14-33-15-13-29)25(31)28-23-8-6-21(7-9-23)22-17-26-27-18-22;2*3-2(4,5)1(6)7/h2,4-9,16-18H,3,10-15,19H2,1H3,(H,26,27)(H,28,31);2*(H,6,7).

What are the key properties of 1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)?

1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 677.60 g/mol, XLogP of 5.11, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).