1-(3-hydroxy-1-phenylpropyl)-3-[2-(2-morpholin-4-ylethylsulfanyl)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)

C29H33F6N5O7S — CID 117077222

About 1-(3-hydroxy-1-phenylpropyl)-3-[2-(2-morpholin-4-ylethylsulfanyl)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)

1-(3-hydroxy-1-phenylpropyl)-3-[2-(2-morpholin-4-ylethylsulfanyl)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077222) has the molecular formula C29H33F6N5O7S and a molecular weight of 709.67 g/mol. Its IUPAC name is 1-(3-hydroxy-1-phenylpropyl)-3-[2-(2-morpholin-4-ylethylsulfanyl)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-(3-hydroxy-1-phenylpropyl)-3-[2-(2-morpholin-4-ylethylsulfanyl)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117077222
• Molecular Formula: C29H33F6N5O7S
• Molecular Weight: 709.67 g/mol
• Exact Mass: 709.20
• IUPAC Name: 1-(3-hydroxy-1-phenylpropyl)-3-[2-(2-morpholin-4-ylethylsulfanyl)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(Nc1ccc(-c2cn[nH]c2)cc1SCCN1CCOCC1)NC(CCO)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H31N5O3S.2C2HF3O2/c31-12-8-22(19-4-2-1-3-5-19)28-25(32)29-23-7-6-20(21-17-26-27-18-21)16-24(23)34-15-11-30-9-13-33-14-10-30;2*3-2(4,5)1(6)7/h1-7,16-18,22,31H,8-15H2,(H,26,27)(H2,28,29,32);2*(H,6,7)
• InChIKey: RBQNUJRAYJODRM-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 177.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.67
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(3-hydroxy-1-phenylpropyl)-3-[2-(2-morpholin-4-ylethylsulfanyl)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) (CID 117077222) is 1-(3-hydroxy-1-phenylpropyl)-3-[2-(2-morpholin-4-ylethylsulfanyl)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 1-(3-hydroxy-1-phenylpropyl)-3-[2-(2-morpholin-4-ylethylsulfanyl)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) is O=C(Nc1ccc(-c2cn[nH]c2)cc1SCCN1CCOCC1)NC(CCO)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is RBQNUJRAYJODRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S.2C2HF3O2/c31-12-8-22(19-4-2-1-3-5-19)28-25(32)29-23-7-6-20(21-17-26-27-18-21)16-24(23)34-15-11-30-9-13-33-14-10-30;2*3-2(4,5)1(6)7/h1-7,16-18,22,31H,8-15H2,(H,26,27)(H2,28,29,32);2*(H,6,7).

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

1-(3-hydroxy-1-phenylpropyl)-3-[2-(2-morpholin-4-ylethylsulfanyl)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 709.67 g/mol, XLogP of 5.01, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxy-1-phenylpropyl)-3-[2-(2-morpholin-4-ylethylsulfanyl)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).