1-[1-(3-methyl-3,4-dihydropyridin-6-yl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea

C28H26F3N3O — CID 143473642

About 1-[1-(3-methyl-3,4-dihydropyridin-6-yl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea

1-[1-(3-methyl-3,4-dihydropyridin-6-yl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea (PubChem CID 143473642) has the molecular formula C28H26F3N3O and a molecular weight of 477.53 g/mol. Its IUPAC name is 1-[1-(3-methyl-3,4-dihydropyridin-6-yl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[1-(3-methyl-3,4-dihydropyridin-6-yl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea
• PubChem CID: 143473642
• Molecular Formula: C28H26F3N3O
• Molecular Weight: 477.53 g/mol
• Exact Mass: 477.20
• IUPAC Name: 1-[1-(3-methyl-3,4-dihydropyridin-6-yl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea
• SMILES: CC1C=NC(C(Cc2ccccc2)(NC(=O)Nc2ccccc2)c2cccc(C(F)(F)F)c2)=CC1
• InChI: InChI=1S/C28H26F3N3O/c1-20-15-16-25(32-19-20)27(18-21-9-4-2-5-10-21,22-11-8-12-23(17-22)28(29,30)31)34-26(35)33-24-13-6-3-7-14-24/h2-14,16-17,19-20H,15,18H2,1H3,(H2,33,34,35)
• InChIKey: ZICRXPHVIKDWKV-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 53.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.53
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methyl-3,4-dihydropyridin-6-yl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea?

The IUPAC name of 1-[1-(3-methyl-3,4-dihydropyridin-6-yl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea (CID 143473642) is 1-[1-(3-methyl-3,4-dihydropyridin-6-yl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea.

What is the SMILES notation for 1-[1-(3-methyl-3,4-dihydropyridin-6-yl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea?

The canonical SMILES for 1-[1-(3-methyl-3,4-dihydropyridin-6-yl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea is CC1C=NC(C(Cc2ccccc2)(NC(=O)Nc2ccccc2)c2cccc(C(F)(F)F)c2)=CC1.

What is the InChIKey of 1-[1-(3-methyl-3,4-dihydropyridin-6-yl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea?

The InChIKey is ZICRXPHVIKDWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O/c1-20-15-16-25(32-19-20)27(18-21-9-4-2-5-10-21,22-11-8-12-23(17-22)28(29,30)31)34-26(35)33-24-13-6-3-7-14-24/h2-14,16-17,19-20H,15,18H2,1H3,(H2,33,34,35).

What are the key properties of 1-[1-(3-methyl-3,4-dihydropyridin-6-yl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea?

1-[1-(3-methyl-3,4-dihydropyridin-6-yl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea has a molecular weight of 477.53 g/mol, XLogP of 6.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-methyl-3,4-dihydropyridin-6-yl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea is sourced from PubChem (CID 143473642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).