[(1S)-1-(3-fluorophenyl)-4,4-dimethyl-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]carbamic acid

C27H40FN5O2 — CID 69303840

About [(1S)-1-(3-fluorophenyl)-4,4-dimethyl-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]carbamic acid

[(1S)-1-(3-fluorophenyl)-4,4-dimethyl-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]carbamic acid (PubChem CID 69303840) has the molecular formula C27H40FN5O2 and a molecular weight of 485.65 g/mol. Its IUPAC name is [(1S)-1-(3-fluorophenyl)-4,4-dimethyl-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S)-1-(3-fluorophenyl)-4,4-dimethyl-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]carbamic acid
• PubChem CID: 69303840
• Molecular Formula: C27H40FN5O2
• Molecular Weight: 485.65 g/mol
• Exact Mass: 485.32
• IUPAC Name: [(1S)-1-(3-fluorophenyl)-4,4-dimethyl-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]carbamic acid
• SMILES: Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2C(C[C@H](NC(=O)O)c1cccc(F)c1)C(C)(C)C
• InChI: InChI=1S/C27H40FN5O2/c1-16(2)25-31-30-17(3)32(25)22-13-20-10-11-21(14-22)33(20)24(27(4,5)6)15-23(29-26(34)35)18-8-7-9-19(28)12-18/h7-9,12,16,20-24,29H,10-11,13-15H2,1-6H3,(H,34,35)/t20?,21?,22?,23-,24?/m0/s1
• InChIKey: AELQOAJDBZNVLD-NEUFXUDDSA-N
• XLogP: 5.83
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.65
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-fluorophenyl)-4,4-dimethyl-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]carbamic acid?

The IUPAC name of [(1S)-1-(3-fluorophenyl)-4,4-dimethyl-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]carbamic acid (CID 69303840) is [(1S)-1-(3-fluorophenyl)-4,4-dimethyl-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]carbamic acid.

What is the SMILES notation for [(1S)-1-(3-fluorophenyl)-4,4-dimethyl-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]carbamic acid?

The canonical SMILES for [(1S)-1-(3-fluorophenyl)-4,4-dimethyl-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]carbamic acid is Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2C(C[C@H](NC(=O)O)c1cccc(F)c1)C(C)(C)C.

What is the InChIKey of [(1S)-1-(3-fluorophenyl)-4,4-dimethyl-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]carbamic acid?

The InChIKey is AELQOAJDBZNVLD-NEUFXUDDSA-N. The full InChI is InChI=1S/C27H40FN5O2/c1-16(2)25-31-30-17(3)32(25)22-13-20-10-11-21(14-22)33(20)24(27(4,5)6)15-23(29-26(34)35)18-8-7-9-19(28)12-18/h7-9,12,16,20-24,29H,10-11,13-15H2,1-6H3,(H,34,35)/t20?,21?,22?,23-,24?/m0/s1.

What are the key properties of [(1S)-1-(3-fluorophenyl)-4,4-dimethyl-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]carbamic acid?

[(1S)-1-(3-fluorophenyl)-4,4-dimethyl-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]carbamic acid has a molecular weight of 485.65 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(3-fluorophenyl)-4,4-dimethyl-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]carbamic acid is sourced from PubChem (CID 69303840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).