4,4-difluoro-N-[(1S)-1-(5-fluorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide

C27H38F3N5OS — CID 126567253

About 4,4-difluoro-N-[(1S)-1-(5-fluorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide

4,4-difluoro-N-[(1S)-1-(5-fluorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide (PubChem CID 126567253) has the molecular formula C27H38F3N5OS and a molecular weight of 537.70 g/mol. Its IUPAC name is 4,4-difluoro-N-[(1S)-1-(5-fluorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4,4-difluoro-N-[(1S)-1-(5-fluorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide
• PubChem CID: 126567253
• Molecular Formula: C27H38F3N5OS
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.27
• IUPAC Name: 4,4-difluoro-N-[(1S)-1-(5-fluorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide
• SMILES: Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(F)s1
• InChI: InChI=1S/C27H38F3N5OS/c1-16(2)25-33-32-17(3)35(25)21-14-19-4-5-20(15-21)34(19)13-10-22(23-6-7-24(28)37-23)31-26(36)18-8-11-27(29,30)12-9-18/h6-7,16,18-22H,4-5,8-15H2,1-3H3,(H,31,36)/t19-,20+,21?,22-/m0/s1
• InChIKey: PBJJUOCBQIGGHK-PJEZACDQSA-N
• XLogP: 6.15
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4,4-difluoro-N-[(1S)-1-(5-fluorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide (CID 126567253) is 4,4-difluoro-N-[(1S)-1-(5-fluorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 4,4-difluoro-N-[(1S)-1-(5-fluorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide is Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(F)s1.

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

The InChIKey is PBJJUOCBQIGGHK-PJEZACDQSA-N. The full InChI is InChI=1S/C27H38F3N5OS/c1-16(2)25-33-32-17(3)35(25)21-14-19-4-5-20(15-21)34(19)13-10-22(23-6-7-24(28)37-23)31-26(36)18-8-11-27(29,30)12-9-18/h6-7,16,18-22H,4-5,8-15H2,1-3H3,(H,31,36)/t19-,20+,21?,22-/m0/s1.

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

4,4-difluoro-N-[(1S)-1-(5-fluorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide has a molecular weight of 537.70 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-N-[(1S)-1-(5-fluorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 126567253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).