1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C24H30F3N3O2 — CID 123763268

About 1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 123763268) has the molecular formula C24H30F3N3O2 and a molecular weight of 449.52 g/mol. Its IUPAC name is 1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
• PubChem CID: 123763268
• Molecular Formula: C24H30F3N3O2
• Molecular Weight: 449.52 g/mol
• Exact Mass: 449.23
• IUPAC Name: 1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
• SMILES: CCC1C=CC=C(CN2CCC(N(CC)C(=O)Nc3ccc(OC(F)(F)F)cc3)C2)C=C1
• InChI: InChI=1S/C24H30F3N3O2/c1-3-18-6-5-7-19(9-8-18)16-29-15-14-21(17-29)30(4-2)23(31)28-20-10-12-22(13-11-20)32-24(25,26)27/h5-13,18,21H,3-4,14-17H2,1-2H3,(H,28,31)
• InChIKey: VNYZQSCGMBIAQX-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.52
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 123763268) is 1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea is CCC1C=CC=C(CN2CCC(N(CC)C(=O)Nc3ccc(OC(F)(F)F)cc3)C2)C=C1.

What is the InChIKey of 1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea?

The InChIKey is VNYZQSCGMBIAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O2/c1-3-18-6-5-7-19(9-8-18)16-29-15-14-21(17-29)30(4-2)23(31)28-20-10-12-22(13-11-20)32-24(25,26)27/h5-13,18,21H,3-4,14-17H2,1-2H3,(H,28,31).

What are the key properties of 1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea?

1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 449.52 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 123763268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).