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

C27H28F7N5O7 — CID 117076875

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

1-[(3-fluorophenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076875) has the molecular formula C27H28F7N5O7 and a molecular weight of 667.54 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[(3-fluorophenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117076875
• Molecular Formula: C27H28F7N5O7
• Molecular Weight: 667.54 g/mol
• Exact Mass: 667.19
• IUPAC Name: 1-[(3-fluorophenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(NCc1cccc(F)c1)Nc1ccc(-c2cn[nH]c2)cc1OCCN1CCOCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H26FN5O3.2C2HF3O2/c24-20-3-1-2-17(12-20)14-25-23(30)28-21-5-4-18(19-15-26-27-16-19)13-22(21)32-11-8-29-6-9-31-10-7-29;2*3-2(4,5)1(6)7/h1-5,12-13,15-16H,6-11,14H2,(H,26,27)(H2,25,28,30);2*(H,6,7)
• InChIKey: RCJDIMRFTVWYLV-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 166.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.54
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) (CID 117076875) is 1-[(3-fluorophenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) is O=C(NCc1cccc(F)c1)Nc1ccc(-c2cn[nH]c2)cc1OCCN1CCOCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is RCJDIMRFTVWYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3.2C2HF3O2/c24-20-3-1-2-17(12-20)14-25-23(30)28-21-5-4-18(19-15-26-27-16-19)13-22(21)32-11-8-29-6-9-31-10-7-29;2*3-2(4,5)1(6)7/h1-5,12-13,15-16H,6-11,14H2,(H,26,27)(H2,25,28,30);2*(H,6,7).

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

1-[(3-fluorophenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 667.54 g/mol, XLogP of 4.52, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-fluorophenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).