1-[[3-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea

C25H30F3N3O2 — CID 10073015

About 1-[[3-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea

1-[[3-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea (PubChem CID 10073015) has the molecular formula C25H30F3N3O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 1-[[3-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea.

Molecular Properties

• Compound Name: 1-[[3-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea
• PubChem CID: 10073015
• Molecular Formula: C25H30F3N3O2
• Molecular Weight: 461.53 g/mol
• Exact Mass: 461.23
• IUPAC Name: 1-[[3-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea
• SMILES: O=C(NCc1ccc(C(F)(F)F)c(N2CCCCCC2)c1)Nc1cccc2c1CC(O)CC2
• InChI: InChI=1S/C25H30F3N3O2/c26-25(27,28)21-11-8-17(14-23(21)31-12-3-1-2-4-13-31)16-29-24(33)30-22-7-5-6-18-9-10-19(32)15-20(18)22/h5-8,11,14,19,32H,1-4,9-10,12-13,15-16H2,(H2,29,30,33)
• InChIKey: GVWNEEGFMKOICT-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 64.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.53
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea?

The IUPAC name of 1-[[3-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea (CID 10073015) is 1-[[3-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea.

What is the SMILES notation for 1-[[3-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea?

The canonical SMILES for 1-[[3-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea is O=C(NCc1ccc(C(F)(F)F)c(N2CCCCCC2)c1)Nc1cccc2c1CC(O)CC2.

What is the InChIKey of 1-[[3-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea?

The InChIKey is GVWNEEGFMKOICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O2/c26-25(27,28)21-11-8-17(14-23(21)31-12-3-1-2-4-13-31)16-29-24(33)30-22-7-5-6-18-9-10-19(32)15-20(18)22/h5-8,11,14,19,32H,1-4,9-10,12-13,15-16H2,(H2,29,30,33).

What are the key properties of 1-[[3-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea?

1-[[3-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea has a molecular weight of 461.53 g/mol, XLogP of 5.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea is sourced from PubChem (CID 10073015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).