4,4-difluoro-N-[(1S)-3-[(3R)-7-methyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide

C30H41F2N5O — CID 162554627

About 4,4-difluoro-N-[(1S)-3-[(3R)-7-methyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide

4,4-difluoro-N-[(1S)-3-[(3R)-7-methyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide (PubChem CID 162554627) has the molecular formula C30H41F2N5O and a molecular weight of 525.69 g/mol. Its IUPAC name is 4,4-difluoro-N-[(1S)-3-[(3R)-7-methyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4,4-difluoro-N-[(1S)-3-[(3R)-7-methyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
• PubChem CID: 162554627
• Molecular Formula: C30H41F2N5O
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.33
• IUPAC Name: 4,4-difluoro-N-[(1S)-3-[(3R)-7-methyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
• SMILES: CC1=C2C[C@H](n3c(C)nnc3C(C)C)CC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
• InChI: InChI=1S/C30H41F2N5O/c1-19(2)28-35-34-21(4)37(28)25-17-24-16-20(3)27(18-25)36(24)15-12-26(22-8-6-5-7-9-22)33-29(38)23-10-13-30(31,32)14-11-23/h5-9,19,23-26H,10-18H2,1-4H3,(H,33,38)/t24?,25-,26+/m1/s1
• InChIKey: JRKCXECCGNJLLW-KBEVGPIXSA-N
• XLogP: 6.47
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[(1S)-3-[(3R)-7-methyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?

The IUPAC name of 4,4-difluoro-N-[(1S)-3-[(3R)-7-methyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide (CID 162554627) is 4,4-difluoro-N-[(1S)-3-[(3R)-7-methyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4,4-difluoro-N-[(1S)-3-[(3R)-7-methyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4,4-difluoro-N-[(1S)-3-[(3R)-7-methyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide is CC1=C2C[C@H](n3c(C)nnc3C(C)C)CC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1.

What is the InChIKey of 4,4-difluoro-N-[(1S)-3-[(3R)-7-methyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?

The InChIKey is JRKCXECCGNJLLW-KBEVGPIXSA-N. The full InChI is InChI=1S/C30H41F2N5O/c1-19(2)28-35-34-21(4)37(28)25-17-24-16-20(3)27(18-25)36(24)15-12-26(22-8-6-5-7-9-22)33-29(38)23-10-13-30(31,32)14-11-23/h5-9,19,23-26H,10-18H2,1-4H3,(H,33,38)/t24?,25-,26+/m1/s1.

What are the key properties of 4,4-difluoro-N-[(1S)-3-[(3R)-7-methyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?

4,4-difluoro-N-[(1S)-3-[(3R)-7-methyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide has a molecular weight of 525.69 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-N-[(1S)-3-[(3R)-7-methyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 162554627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).