2,2,3,3,5,5,6,6-octadeuterio-4,4-difluoro-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide

C29H41F2N5O — CID 58275905

About 2,2,3,3,5,5,6,6-octadeuterio-4,4-difluoro-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide

2,2,3,3,5,5,6,6-octadeuterio-4,4-difluoro-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide (PubChem CID 58275905) has the molecular formula C29H41F2N5O and a molecular weight of 521.73 g/mol. Its IUPAC name is 2,2,3,3,5,5,6,6-octadeuterio-4,4-difluoro-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 2,2,3,3,5,5,6,6-octadeuterio-4,4-difluoro-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
• PubChem CID: 58275905
• Molecular Formula: C29H41F2N5O
• Molecular Weight: 521.73 g/mol
• Exact Mass: 521.38
• IUPAC Name: 2,2,3,3,5,5,6,6-octadeuterio-4,4-difluoro-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
• SMILES: [2H]C1([2H])C(C(=O)NC(CCN2C3CCC2CC(n2c(C)nnc2C(C)C)C3)c2ccccc2)C([2H])([2H])C([2H])([2H])C(F)(F)C1([2H])[2H]
• InChI: InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/i11D2,12D2,14D2,15D2
• InChIKey: GSNHKUDZZFZSJB-WIOWLWTCSA-N
• XLogP: 5.95
• TPSA: 63.05 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	521.73
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,5,5,6,6-octadeuterio-4,4-difluoro-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?

The IUPAC name of 2,2,3,3,5,5,6,6-octadeuterio-4,4-difluoro-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide (CID 58275905) is 2,2,3,3,5,5,6,6-octadeuterio-4,4-difluoro-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 2,2,3,3,5,5,6,6-octadeuterio-4,4-difluoro-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?

The canonical SMILES for 2,2,3,3,5,5,6,6-octadeuterio-4,4-difluoro-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide is [2H]C1([2H])C(C(=O)NC(CCN2C3CCC2CC(n2c(C)nnc2C(C)C)C3)c2ccccc2)C([2H])([2H])C([2H])([2H])C(F)(F)C1([2H])[2H].

What is the InChIKey of 2,2,3,3,5,5,6,6-octadeuterio-4,4-difluoro-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?

The InChIKey is GSNHKUDZZFZSJB-WIOWLWTCSA-N. The full InChI is InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/i11D2,12D2,14D2,15D2.

What are the key properties of 2,2,3,3,5,5,6,6-octadeuterio-4,4-difluoro-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?

2,2,3,3,5,5,6,6-octadeuterio-4,4-difluoro-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide has a molecular weight of 521.73 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,5,5,6,6-octadeuterio-4,4-difluoro-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 58275905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).