1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea

C28H34F6N4O2 — CID 21256622

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea (PubChem CID 21256622) has the molecular formula C28H34F6N4O2 and a molecular weight of 572.59 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea
• PubChem CID: 21256622
• Molecular Formula: C28H34F6N4O2
• Molecular Weight: 572.59 g/mol
• Exact Mass: 572.26
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea
• SMILES: COc1ccccc1C(CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCCCC2)CC1
• InChI: InChI=1S/C28H34F6N4O2/c1-40-25-8-4-3-7-23(25)24(38-13-9-22(10-14-38)37-11-5-2-6-12-37)18-35-26(39)36-21-16-19(27(29,30)31)15-20(17-21)28(32,33)34/h3-4,7-8,15-17,22,24H,2,5-6,9-14,18H2,1H3,(H2,35,36,39)
• InChIKey: IKRWTMYSRQNXLH-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea (CID 21256622) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea.

What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea?

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea is COc1ccccc1C(CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCCCC2)CC1.

What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea?

The InChIKey is IKRWTMYSRQNXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F6N4O2/c1-40-25-8-4-3-7-23(25)24(38-13-9-22(10-14-38)37-11-5-2-6-12-37)18-35-26(39)36-21-16-19(27(29,30)31)15-20(17-21)28(32,33)34/h3-4,7-8,15-17,22,24H,2,5-6,9-14,18H2,1H3,(H2,35,36,39).

What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea?

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea has a molecular weight of 572.59 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea is sourced from PubChem (CID 21256622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).