1-[4-(trifluoromethyl)phenyl]-3-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]urea

C28H28F3N3O5 — CID 164622521

About 1-[4-(trifluoromethyl)phenyl]-3-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]urea

1-[4-(trifluoromethyl)phenyl]-3-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]urea (PubChem CID 164622521) has the molecular formula C28H28F3N3O5 and a molecular weight of 543.54 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]-3-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]urea.

Molecular Properties

• Compound Name: 1-[4-(trifluoromethyl)phenyl]-3-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]urea
• PubChem CID: 164622521
• Molecular Formula: C28H28F3N3O5
• Molecular Weight: 543.54 g/mol
• Exact Mass: 543.20
• IUPAC Name: 1-[4-(trifluoromethyl)phenyl]-3-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]urea
• SMILES: CNc1ccc2c(cc1=O)[C@@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)CCc1cc(OC)c(OC)c(OC)c1-2
• InChI: InChI=1S/C28H28F3N3O5/c1-32-21-12-10-18-19(14-22(21)35)20(34-27(36)33-17-8-6-16(7-9-17)28(29,30)31)11-5-15-13-23(37-2)25(38-3)26(39-4)24(15)18/h6-10,12-14,20H,5,11H2,1-4H3,(H,32,35)(H2,33,34,36)/t20-/m0/s1
• InChIKey: PLPPLUVHHASPME-FQEVSTJZSA-N
• XLogP: 5.61
• TPSA: 97.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.54
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]-3-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]urea?

The IUPAC name of 1-[4-(trifluoromethyl)phenyl]-3-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]urea (CID 164622521) is 1-[4-(trifluoromethyl)phenyl]-3-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]urea.

What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]-3-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]urea?

The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]-3-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]urea is CNc1ccc2c(cc1=O)[C@@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)CCc1cc(OC)c(OC)c(OC)c1-2.

What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]-3-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]urea?

The InChIKey is PLPPLUVHHASPME-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H28F3N3O5/c1-32-21-12-10-18-19(14-22(21)35)20(34-27(36)33-17-8-6-16(7-9-17)28(29,30)31)11-5-15-13-23(37-2)25(38-3)26(39-4)24(15)18/h6-10,12-14,20H,5,11H2,1-4H3,(H,32,35)(H2,33,34,36)/t20-/m0/s1.

What are the key properties of 1-[4-(trifluoromethyl)phenyl]-3-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]urea?

1-[4-(trifluoromethyl)phenyl]-3-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]urea has a molecular weight of 543.54 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(trifluoromethyl)phenyl]-3-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]urea is sourced from PubChem (CID 164622521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).