3-(4-chlorophenyl)-1-[3-[(1R,5S)-3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea

C28H34ClFN6O — CID 143350090

About 3-(4-chlorophenyl)-1-[3-[(1R,5S)-3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea

3-(4-chlorophenyl)-1-[3-[(1R,5S)-3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea (PubChem CID 143350090) has the molecular formula C28H34ClFN6O and a molecular weight of 525.07 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[3-[(1R,5S)-3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-1-[3-[(1R,5S)-3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea
• PubChem CID: 143350090
• Molecular Formula: C28H34ClFN6O
• Molecular Weight: 525.07 g/mol
• Exact Mass: 524.25
• IUPAC Name: 3-(4-chlorophenyl)-1-[3-[(1R,5S)-3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea
• SMILES: CCc1nnc(C)n1C1C[C@H]2CC[C@@H](C1)N2CCCN(C(=O)Nc1ccc(Cl)cc1)c1cccc(F)c1
• InChI: InChI=1S/C28H34ClFN6O/c1-3-27-33-32-19(2)36(27)26-17-24-12-13-25(18-26)34(24)14-5-15-35(23-7-4-6-21(30)16-23)28(37)31-22-10-8-20(29)9-11-22/h4,6-11,16,24-26H,3,5,12-15,17-18H2,1-2H3,(H,31,37)/t24-,25+,26?
• InChIKey: FODREGYNCULXTP-IQCGEYIDSA-N
• XLogP: 6.24
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.07
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[3-[(1R,5S)-3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea?

The IUPAC name of 3-(4-chlorophenyl)-1-[3-[(1R,5S)-3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea (CID 143350090) is 3-(4-chlorophenyl)-1-[3-[(1R,5S)-3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea.

What is the SMILES notation for 3-(4-chlorophenyl)-1-[3-[(1R,5S)-3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea?

The canonical SMILES for 3-(4-chlorophenyl)-1-[3-[(1R,5S)-3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea is CCc1nnc(C)n1C1C[C@H]2CC[C@@H](C1)N2CCCN(C(=O)Nc1ccc(Cl)cc1)c1cccc(F)c1.

What is the InChIKey of 3-(4-chlorophenyl)-1-[3-[(1R,5S)-3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea?

The InChIKey is FODREGYNCULXTP-IQCGEYIDSA-N. The full InChI is InChI=1S/C28H34ClFN6O/c1-3-27-33-32-19(2)36(27)26-17-24-12-13-25(18-26)34(24)14-5-15-35(23-7-4-6-21(30)16-23)28(37)31-22-10-8-20(29)9-11-22/h4,6-11,16,24-26H,3,5,12-15,17-18H2,1-2H3,(H,31,37)/t24-,25+,26?.

What are the key properties of 3-(4-chlorophenyl)-1-[3-[(1R,5S)-3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea?

3-(4-chlorophenyl)-1-[3-[(1R,5S)-3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea has a molecular weight of 525.07 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-1-[3-[(1R,5S)-3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea is sourced from PubChem (CID 143350090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).