N-[(1S)-1-[6-[(5R,11R)-11-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide

C54H74F4N6O2 — CID 130278916

About N-[(1S)-1-[6-[(5R,11R)-11-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide

N-[(1S)-1-[6-[(5R,11R)-11-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 130278916) has the molecular formula C54H74F4N6O2 and a molecular weight of 915.22 g/mol. Its IUPAC name is N-[(1S)-1-[6-[(5R,11R)-11-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[6-[(5R,11R)-11-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide
• PubChem CID: 130278916
• Molecular Formula: C54H74F4N6O2
• Molecular Weight: 915.22 g/mol
• Exact Mass: 914.58
• IUPAC Name: N-[(1S)-1-[6-[(5R,11R)-11-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)C1CCC(F)(F)CC1)c1nc2ccc([C@@H]3CC4CCC3CCC3CCC(CC4)[C@H](c4ccc5nc([C@@H](NC(=O)C6CCC(F)(F)CC6)C(C)(C)C)[nH]c5c4)C3)cc2[nH]1
• InChI: InChI=1S/C54H74F4N6O2/c1-51(2,3)45(63-49(65)35-19-23-53(55,56)24-20-35)47-59-41-17-15-37(29-43(41)61-47)39-27-31-7-11-33(39)13-9-32-8-12-34(14-10-31)40(28-32)38-16-18-42-44(30-38)62-48(60-42)46(52(4,5)6)64-50(66)36-21-25-54(57,58)26-22-36/h15-18,29-36,39-40,45-46H,7-14,19-28H2,1-6H3,(H,59,61)(H,60,62)(H,63,65)(H,64,66)/t31?,32?,33?,34?,39-,40-,45-,46-/m1/s1
• InChIKey: FYFXHDMEPMHPOH-LPFPHVGYSA-N
• XLogP: 13.77
• TPSA: 115.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.22
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-[(5R,11R)-11-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

The IUPAC name of N-[(1S)-1-[6-[(5R,11R)-11-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide (CID 130278916) is N-[(1S)-1-[6-[(5R,11R)-11-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide.

What is the SMILES notation for N-[(1S)-1-[6-[(5R,11R)-11-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

The canonical SMILES for N-[(1S)-1-[6-[(5R,11R)-11-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide is CC(C)(C)[C@H](NC(=O)C1CCC(F)(F)CC1)c1nc2ccc([C@@H]3CC4CCC3CCC3CCC(CC4)[C@H](c4ccc5nc([C@@H](NC(=O)C6CCC(F)(F)CC6)C(C)(C)C)[nH]c5c4)C3)cc2[nH]1.

What is the InChIKey of N-[(1S)-1-[6-[(5R,11R)-11-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

The InChIKey is FYFXHDMEPMHPOH-LPFPHVGYSA-N. The full InChI is InChI=1S/C54H74F4N6O2/c1-51(2,3)45(63-49(65)35-19-23-53(55,56)24-20-35)47-59-41-17-15-37(29-43(41)61-47)39-27-31-7-11-33(39)13-9-32-8-12-34(14-10-31)40(28-32)38-16-18-42-44(30-38)62-48(60-42)46(52(4,5)6)64-50(66)36-21-25-54(57,58)26-22-36/h15-18,29-36,39-40,45-46H,7-14,19-28H2,1-6H3,(H,59,61)(H,60,62)(H,63,65)(H,64,66)/t31?,32?,33?,34?,39-,40-,45-,46-/m1/s1.

What are the key properties of N-[(1S)-1-[6-[(5R,11R)-11-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

N-[(1S)-1-[6-[(5R,11R)-11-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 915.22 g/mol, XLogP of 13.77, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[6-[(5R,11R)-11-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 130278916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).