2-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N,2-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid)

C37H46F7N5O8 — CID 146484887

About 2-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N,2-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid)

2-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N,2-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 146484887) has the molecular formula C37H46F7N5O8 and a molecular weight of 821.79 g/mol. Its IUPAC name is 2-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N,2-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N,2-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 146484887
• Molecular Formula: C37H46F7N5O8
• Molecular Weight: 821.79 g/mol
• Exact Mass: 821.32
• IUPAC Name: 2-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N,2-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C(=O)C(C)(C)N)c1cc(F)cc(C(=O)N2CCN(C(=O)c3ccc(O[C@H]4CCNC4)c(C4CCCCC4)c3)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H44FN5O4.2C2HF3O2/c1-33(2,35)32(42)37(3)26-18-24(17-25(34)20-26)31(41)39-15-13-38(14-16-39)30(40)23-9-10-29(43-27-11-12-36-21-27)28(19-23)22-7-5-4-6-8-22;2*3-2(4,5)1(6)7/h9-10,17-20,22,27,36H,4-8,11-16,21,35H2,1-3H3;2*(H,6,7)/t27-;;/m0../s1
• InChIKey: OWKLNNVAZHLABP-LPCSYZHESA-N
• XLogP: 5.18
• TPSA: 182.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.79
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N,2-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N,2-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid) (CID 146484887) is 2-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N,2-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N,2-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N,2-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid) is CN(C(=O)C(C)(C)N)c1cc(F)cc(C(=O)N2CCN(C(=O)c3ccc(O[C@H]4CCNC4)c(C4CCCCC4)c3)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N,2-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OWKLNNVAZHLABP-LPCSYZHESA-N. The full InChI is InChI=1S/C33H44FN5O4.2C2HF3O2/c1-33(2,35)32(42)37(3)26-18-24(17-25(34)20-26)31(41)39-15-13-38(14-16-39)30(40)23-9-10-29(43-27-11-12-36-21-27)28(19-23)22-7-5-4-6-8-22;2*3-2(4,5)1(6)7/h9-10,17-20,22,27,36H,4-8,11-16,21,35H2,1-3H3;2*(H,6,7)/t27-;;/m0../s1.

What are the key properties of 2-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N,2-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid)?

2-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N,2-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 821.79 g/mol, XLogP of 5.18, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N,2-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 146484887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).