1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]urea;dihydrochloride

C33H43Cl2F3N4O2 — CID 44590625

About 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]urea;dihydrochloride

1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]urea;dihydrochloride (PubChem CID 44590625) has the molecular formula C33H43Cl2F3N4O2 and a molecular weight of 655.63 g/mol. Its IUPAC name is 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]urea;dihydrochloride.

Molecular Properties

• Compound Name: 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]urea;dihydrochloride
• PubChem CID: 44590625
• Molecular Formula: C33H43Cl2F3N4O2
• Molecular Weight: 655.63 g/mol
• Exact Mass: 654.27
• IUPAC Name: 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]urea;dihydrochloride
• SMILES: COc1ccccc1N1CCC(CNC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)(c2cccc(C(F)(F)F)c2)CC1.Cl.Cl
• InChI: InChI=1S/C33H41F3N4O2.2ClH/c1-21(2)26-18-25(37)19-27(22(3)4)30(26)39-31(41)38-20-32(23-9-8-10-24(17-23)33(34,35)36)13-15-40(16-14-32)28-11-6-7-12-29(28)42-5;;/h6-12,17-19,21-22H,13-16,20,37H2,1-5H3,(H2,38,39,41);2*1H
• InChIKey: PFJDRPWBBBBWMY-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 79.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.63
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]urea;dihydrochloride?

The IUPAC name of 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]urea;dihydrochloride (CID 44590625) is 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]urea;dihydrochloride.

What is the SMILES notation for 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]urea;dihydrochloride?

The canonical SMILES for 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]urea;dihydrochloride is COc1ccccc1N1CCC(CNC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)(c2cccc(C(F)(F)F)c2)CC1.Cl.Cl.

What is the InChIKey of 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]urea;dihydrochloride?

The InChIKey is PFJDRPWBBBBWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N4O2.2ClH/c1-21(2)26-18-25(37)19-27(22(3)4)30(26)39-31(41)38-20-32(23-9-8-10-24(17-23)33(34,35)36)13-15-40(16-14-32)28-11-6-7-12-29(28)42-5;;/h6-12,17-19,21-22H,13-16,20,37H2,1-5H3,(H2,38,39,41);2*1H.

What are the key properties of 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]urea;dihydrochloride?

1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]urea;dihydrochloride has a molecular weight of 655.63 g/mol, XLogP of 8.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]urea;dihydrochloride is sourced from PubChem (CID 44590625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).