N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid

C40H61ClF3N5O6 — CID 86761572

About N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid

N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 86761572) has the molecular formula C40H61ClF3N5O6 and a molecular weight of 800.40 g/mol. Its IUPAC name is N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 86761572
• Molecular Formula: C40H61ClF3N5O6
• Molecular Weight: 800.40 g/mol
• Exact Mass: 799.43
• IUPAC Name: N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCN(C(=O)[C@@H]2C[C@H](N(C(=O)C(C)(C)CO)C3CCC(C)(C)CC3)CN2C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C38H60ClN5O4.C2HF3O2/c1-36(2,3)42-23-30(26-9-11-27(39)12-10-26)31(24-42)33(46)43-22-29(21-32(43)34(47)41-19-17-40(8)18-20-41)44(35(48)38(6,7)25-45)28-13-15-37(4,5)16-14-28;3-2(4,5)1(6)7/h9-12,28-32,45H,13-25H2,1-8H3;(H,6,7)/t29-,30-,31+,32-;/m0./s1
• InChIKey: ZZBAGIPZULWICI-NFGSXFKWSA-N
• XLogP: 5.35
• TPSA: 124.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.40
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid (CID 86761572) is N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid is CN1CCN(C(=O)[C@@H]2C[C@H](N(C(=O)C(C)(C)CO)C3CCC(C)(C)CC3)CN2C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZZBAGIPZULWICI-NFGSXFKWSA-N. The full InChI is InChI=1S/C38H60ClN5O4.C2HF3O2/c1-36(2,3)42-23-30(26-9-11-27(39)12-10-26)31(24-42)33(46)43-22-29(21-32(43)34(47)41-19-17-40(8)18-20-41)44(35(48)38(6,7)25-45)28-13-15-37(4,5)16-14-28;3-2(4,5)1(6)7/h9-12,28-32,45H,13-25H2,1-8H3;(H,6,7)/t29-,30-,31+,32-;/m0./s1.

What are the key properties of N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid?

N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 800.40 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86761572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).