2-amino-N-[1-[[1-[2-[4-(4-fluorobenzoyl)cyclohexyl]-2-oxo-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

C39H41F4N5O5 — CID 163745388

About 2-amino-N-[1-[[1-[2-[4-(4-fluorobenzoyl)cyclohexyl]-2-oxo-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

2-amino-N-[1-[[1-[2-[4-(4-fluorobenzoyl)cyclohexyl]-2-oxo-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (PubChem CID 163745388) has the molecular formula C39H41F4N5O5 and a molecular weight of 735.78 g/mol. Its IUPAC name is 2-amino-N-[1-[[1-[2-[4-(4-fluorobenzoyl)cyclohexyl]-2-oxo-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[[1-[2-[4-(4-fluorobenzoyl)cyclohexyl]-2-oxo-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
• PubChem CID: 163745388
• Molecular Formula: C39H41F4N5O5
• Molecular Weight: 735.78 g/mol
• Exact Mass: 735.30
• IUPAC Name: 2-amino-N-[1-[[1-[2-[4-(4-fluorobenzoyl)cyclohexyl]-2-oxo-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
• SMILES: CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)Nc1cn(C(C(=O)C2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc2C(F)(F)F)cn1
• InChI: InChI=1S/C39H41F4N5O5/c1-38(2,44)37(52)46-31(22-53-21-24-8-4-3-5-9-24)36(51)47-32-20-48(23-45-32)33(29-10-6-7-11-30(29)39(41,42)43)35(50)27-14-12-25(13-15-27)34(49)26-16-18-28(40)19-17-26/h3-11,16-20,23,25,27,31,33H,12-15,21-22,44H2,1-2H3,(H,46,52)(H,47,51)
• InChIKey: LLKMXHGUNFOIIH-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 145.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.78
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[[1-[2-[4-(4-fluorobenzoyl)cyclohexyl]-2-oxo-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

The IUPAC name of 2-amino-N-[1-[[1-[2-[4-(4-fluorobenzoyl)cyclohexyl]-2-oxo-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (CID 163745388) is 2-amino-N-[1-[[1-[2-[4-(4-fluorobenzoyl)cyclohexyl]-2-oxo-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.

What is the SMILES notation for 2-amino-N-[1-[[1-[2-[4-(4-fluorobenzoyl)cyclohexyl]-2-oxo-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

The canonical SMILES for 2-amino-N-[1-[[1-[2-[4-(4-fluorobenzoyl)cyclohexyl]-2-oxo-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)Nc1cn(C(C(=O)C2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc2C(F)(F)F)cn1.

What is the InChIKey of 2-amino-N-[1-[[1-[2-[4-(4-fluorobenzoyl)cyclohexyl]-2-oxo-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

The InChIKey is LLKMXHGUNFOIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F4N5O5/c1-38(2,44)37(52)46-31(22-53-21-24-8-4-3-5-9-24)36(51)47-32-20-48(23-45-32)33(29-10-6-7-11-30(29)39(41,42)43)35(50)27-14-12-25(13-15-27)34(49)26-16-18-28(40)19-17-26/h3-11,16-20,23,25,27,31,33H,12-15,21-22,44H2,1-2H3,(H,46,52)(H,47,51).

What are the key properties of 2-amino-N-[1-[[1-[2-[4-(4-fluorobenzoyl)cyclohexyl]-2-oxo-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

2-amino-N-[1-[[1-[2-[4-(4-fluorobenzoyl)cyclohexyl]-2-oxo-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide has a molecular weight of 735.78 g/mol, XLogP of 6.27, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[[1-[2-[4-(4-fluorobenzoyl)cyclohexyl]-2-oxo-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 163745388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).