3-[(2,4-dimethoxyphenyl)methyl]-1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;3-[(2,4-dimethoxyphenyl)methyl]-1-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid)

C50H60F10N6O10 — CID 158845900

About 3-[(2,4-dimethoxyphenyl)methyl]-1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;3-[(2,4-dimethoxyphenyl)methyl]-1-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid)

3-[(2,4-dimethoxyphenyl)methyl]-1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;3-[(2,4-dimethoxyphenyl)methyl]-1-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158845900) has the molecular formula C50H60F10N6O10 and a molecular weight of 1095.04 g/mol. Its IUPAC name is 3-[(2,4-dimethoxyphenyl)methyl]-1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;3-[(2,4-dimethoxyphenyl)methyl]-1-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[(2,4-dimethoxyphenyl)methyl]-1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;3-[(2,4-dimethoxyphenyl)methyl]-1-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158845900
• Molecular Formula: C50H60F10N6O10
• Molecular Weight: 1095.04 g/mol
• Exact Mass: 1094.42
• IUPAC Name: 3-[(2,4-dimethoxyphenyl)methyl]-1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;3-[(2,4-dimethoxyphenyl)methyl]-1-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)[C@@H]2CCN(C)C[C@@H]2F)c(OC)c1.COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)[C@H]2CCN(C)C[C@H]2F)c(OC)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/2C23H29F2N3O3.2C2HF3O2/c2*1-27-11-10-21(20(25)15-27)28(14-16-4-7-18(24)8-5-16)23(29)26-13-17-6-9-19(30-2)12-22(17)31-3;2*3-2(4,5)1(6)7/h2*4-9,12,20-21H,10-11,13-15H2,1-3H3,(H,26,29);2*(H,6,7)/t2*20-,21+;;/m10../s1
• InChIKey: NGEIPHKTBYXJRQ-YQYMSRAUSA-N
• XLogP: 8.46
• TPSA: 182.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1095.04
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethoxyphenyl)methyl]-1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;3-[(2,4-dimethoxyphenyl)methyl]-1-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[(2,4-dimethoxyphenyl)methyl]-1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;3-[(2,4-dimethoxyphenyl)methyl]-1-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid) (CID 158845900) is 3-[(2,4-dimethoxyphenyl)methyl]-1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;3-[(2,4-dimethoxyphenyl)methyl]-1-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[(2,4-dimethoxyphenyl)methyl]-1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;3-[(2,4-dimethoxyphenyl)methyl]-1-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[(2,4-dimethoxyphenyl)methyl]-1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;3-[(2,4-dimethoxyphenyl)methyl]-1-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid) is COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)[C@@H]2CCN(C)C[C@@H]2F)c(OC)c1.COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)[C@H]2CCN(C)C[C@H]2F)c(OC)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[(2,4-dimethoxyphenyl)methyl]-1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;3-[(2,4-dimethoxyphenyl)methyl]-1-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NGEIPHKTBYXJRQ-YQYMSRAUSA-N. The full InChI is InChI=1S/2C23H29F2N3O3.2C2HF3O2/c2*1-27-11-10-21(20(25)15-27)28(14-16-4-7-18(24)8-5-16)23(29)26-13-17-6-9-19(30-2)12-22(17)31-3;2*3-2(4,5)1(6)7/h2*4-9,12,20-21H,10-11,13-15H2,1-3H3,(H,26,29);2*(H,6,7)/t2*20-,21+;;/m10../s1.

What are the key properties of 3-[(2,4-dimethoxyphenyl)methyl]-1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;3-[(2,4-dimethoxyphenyl)methyl]-1-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid)?

3-[(2,4-dimethoxyphenyl)methyl]-1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;3-[(2,4-dimethoxyphenyl)methyl]-1-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1095.04 g/mol, XLogP of 8.46, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,4-dimethoxyphenyl)methyl]-1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;3-[(2,4-dimethoxyphenyl)methyl]-1-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158845900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).