N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide

C37H57F2N5O3 — CID 67357981

About N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide

N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide (PubChem CID 67357981) has the molecular formula C37H57F2N5O3 and a molecular weight of 657.89 g/mol. Its IUPAC name is N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide.

Molecular Properties

• Compound Name: N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide
• PubChem CID: 67357981
• Molecular Formula: C37H57F2N5O3
• Molecular Weight: 657.89 g/mol
• Exact Mass: 657.44
• IUPAC Name: N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide
• SMILES: CC(=O)N(C1CCC(C)(C)CC1)[C@H]1C[C@@H](C(=O)N2CCN(C(C)C)CC2)N(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C1
• InChI: InChI=1S/C37H57F2N5O3/c1-24(2)40-15-17-41(18-16-40)35(47)33-20-28(44(25(3)45)27-11-13-37(7,8)14-12-27)21-43(33)34(46)31-23-42(36(4,5)6)22-30(31)29-10-9-26(38)19-32(29)39/h9-10,19,24,27-28,30-31,33H,11-18,20-23H2,1-8H3/t28-,30-,31+,33-/m0/s1
• InChIKey: SCKCTKLCKQRSLI-WGUPXPKSSA-N
• XLogP: 5.12
• TPSA: 67.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.89
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide?

The IUPAC name of N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide (CID 67357981) is N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide.

What is the SMILES notation for N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide?

The canonical SMILES for N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide is CC(=O)N(C1CCC(C)(C)CC1)[C@H]1C[C@@H](C(=O)N2CCN(C(C)C)CC2)N(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C1.

What is the InChIKey of N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide?

The InChIKey is SCKCTKLCKQRSLI-WGUPXPKSSA-N. The full InChI is InChI=1S/C37H57F2N5O3/c1-24(2)40-15-17-41(18-16-40)35(47)33-20-28(44(25(3)45)27-11-13-37(7,8)14-12-27)21-43(33)34(46)31-23-42(36(4,5)6)22-30(31)29-10-9-26(38)19-32(29)39/h9-10,19,24,27-28,30-31,33H,11-18,20-23H2,1-8H3/t28-,30-,31+,33-/m0/s1.

What are the key properties of N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide?

N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide has a molecular weight of 657.89 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide is sourced from PubChem (CID 67357981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).