1-[1-(3,5-difluorophenyl)-4-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-hydroxybutan-2-yl]-3-phenylurea

C29H33F2N3O2 — CID 67575488

About 1-[1-(3,5-difluorophenyl)-4-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-hydroxybutan-2-yl]-3-phenylurea

1-[1-(3,5-difluorophenyl)-4-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-hydroxybutan-2-yl]-3-phenylurea (PubChem CID 67575488) has the molecular formula C29H33F2N3O2 and a molecular weight of 493.60 g/mol. Its IUPAC name is 1-[1-(3,5-difluorophenyl)-4-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-hydroxybutan-2-yl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[1-(3,5-difluorophenyl)-4-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-hydroxybutan-2-yl]-3-phenylurea
• PubChem CID: 67575488
• Molecular Formula: C29H33F2N3O2
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.25
• IUPAC Name: 1-[1-(3,5-difluorophenyl)-4-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-hydroxybutan-2-yl]-3-phenylurea
• SMILES: CCc1ccc2c(c1)C(NCC(O)C(Cc1cc(F)cc(F)c1)NC(=O)Nc1ccccc1)CCC2
• InChI: InChI=1S/C29H33F2N3O2/c1-2-19-11-12-21-7-6-10-26(25(21)15-19)32-18-28(35)27(16-20-13-22(30)17-23(31)14-20)34-29(36)33-24-8-4-3-5-9-24/h3-5,8-9,11-15,17,26-28,32,35H,2,6-7,10,16,18H2,1H3,(H2,33,34,36)
• InChIKey: NPKKABHVRBRYRC-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 73.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-difluorophenyl)-4-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-hydroxybutan-2-yl]-3-phenylurea?

The IUPAC name of 1-[1-(3,5-difluorophenyl)-4-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-hydroxybutan-2-yl]-3-phenylurea (CID 67575488) is 1-[1-(3,5-difluorophenyl)-4-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-hydroxybutan-2-yl]-3-phenylurea.

What is the SMILES notation for 1-[1-(3,5-difluorophenyl)-4-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-hydroxybutan-2-yl]-3-phenylurea?

The canonical SMILES for 1-[1-(3,5-difluorophenyl)-4-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-hydroxybutan-2-yl]-3-phenylurea is CCc1ccc2c(c1)C(NCC(O)C(Cc1cc(F)cc(F)c1)NC(=O)Nc1ccccc1)CCC2.

What is the InChIKey of 1-[1-(3,5-difluorophenyl)-4-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-hydroxybutan-2-yl]-3-phenylurea?

The InChIKey is NPKKABHVRBRYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N3O2/c1-2-19-11-12-21-7-6-10-26(25(21)15-19)32-18-28(35)27(16-20-13-22(30)17-23(31)14-20)34-29(36)33-24-8-4-3-5-9-24/h3-5,8-9,11-15,17,26-28,32,35H,2,6-7,10,16,18H2,1H3,(H2,33,34,36).

What are the key properties of 1-[1-(3,5-difluorophenyl)-4-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-hydroxybutan-2-yl]-3-phenylurea?

1-[1-(3,5-difluorophenyl)-4-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-hydroxybutan-2-yl]-3-phenylurea has a molecular weight of 493.60 g/mol, XLogP of 5.29, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3,5-difluorophenyl)-4-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-hydroxybutan-2-yl]-3-phenylurea is sourced from PubChem (CID 67575488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).