N-[(1S)-1-(3,4-dimethylthiophen-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]-4,4-difluorocyclohexane-1-carboxamide

C29H43F2N5OS — CID 126567265

About N-[(1S)-1-(3,4-dimethylthiophen-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]-4,4-difluorocyclohexane-1-carboxamide

N-[(1S)-1-(3,4-dimethylthiophen-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]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 126567265) has the molecular formula C29H43F2N5OS and a molecular weight of 547.76 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dimethylthiophen-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]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3,4-dimethylthiophen-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]-4,4-difluorocyclohexane-1-carboxamide
• PubChem CID: 126567265
• Molecular Formula: C29H43F2N5OS
• Molecular Weight: 547.76 g/mol
• Exact Mass: 547.32
• IUPAC Name: N-[(1S)-1-(3,4-dimethylthiophen-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]-4,4-difluorocyclohexane-1-carboxamide
• SMILES: Cc1csc([C@H](CCN2[C@@H]3CC[C@H]2CC(n2c(C)nnc2C(C)C)C3)NC(=O)C2CCC(F)(F)CC2)c1C
• InChI: InChI=1S/C29H43F2N5OS/c1-17(2)27-34-33-20(5)36(27)24-14-22-6-7-23(15-24)35(22)13-10-25(26-19(4)18(3)16-38-26)32-28(37)21-8-11-29(30,31)12-9-21/h16-17,21-25H,6-15H2,1-5H3,(H,32,37)/t22-,23+,24?,25-/m0/s1
• InChIKey: SIKNPXBZULXSPI-NPZNXQLHSA-N
• XLogP: 6.63
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.76
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dimethylthiophen-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]-4,4-difluorocyclohexane-1-carboxamide?

The IUPAC name of N-[(1S)-1-(3,4-dimethylthiophen-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]-4,4-difluorocyclohexane-1-carboxamide (CID 126567265) is N-[(1S)-1-(3,4-dimethylthiophen-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]-4,4-difluorocyclohexane-1-carboxamide.

What is the SMILES notation for N-[(1S)-1-(3,4-dimethylthiophen-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]-4,4-difluorocyclohexane-1-carboxamide?

The canonical SMILES for N-[(1S)-1-(3,4-dimethylthiophen-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]-4,4-difluorocyclohexane-1-carboxamide is Cc1csc([C@H](CCN2[C@@H]3CC[C@H]2CC(n2c(C)nnc2C(C)C)C3)NC(=O)C2CCC(F)(F)CC2)c1C.

What is the InChIKey of N-[(1S)-1-(3,4-dimethylthiophen-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]-4,4-difluorocyclohexane-1-carboxamide?

The InChIKey is SIKNPXBZULXSPI-NPZNXQLHSA-N. The full InChI is InChI=1S/C29H43F2N5OS/c1-17(2)27-34-33-20(5)36(27)24-14-22-6-7-23(15-24)35(22)13-10-25(26-19(4)18(3)16-38-26)32-28(37)21-8-11-29(30,31)12-9-21/h16-17,21-25H,6-15H2,1-5H3,(H,32,37)/t22-,23+,24?,25-/m0/s1.

What are the key properties of N-[(1S)-1-(3,4-dimethylthiophen-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]-4,4-difluorocyclohexane-1-carboxamide?

N-[(1S)-1-(3,4-dimethylthiophen-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]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 547.76 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3,4-dimethylthiophen-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]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 126567265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).