(3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-fluorophenyl)sulfanylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide

C33H36F2N4OS — CID 142111065

About (3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-fluorophenyl)sulfanylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide

(3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-fluorophenyl)sulfanylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide (PubChem CID 142111065) has the molecular formula C33H36F2N4OS and a molecular weight of 574.74 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-fluorophenyl)sulfanylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide.

Molecular Properties

• Compound Name: (3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-fluorophenyl)sulfanylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide
• PubChem CID: 142111065
• Molecular Formula: C33H36F2N4OS
• Molecular Weight: 574.74 g/mol
• Exact Mass: 574.26
• IUPAC Name: (3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-fluorophenyl)sulfanylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide
• SMILES: C[C@@H](CC(=O)N(Cc1nccn1C)c1ccc2c(c1)[C@H](NSc1ccc(F)cc1)CCC2(C)C)c1ccc(F)cc1
• InChI: InChI=1S/C33H36F2N4OS/c1-22(23-5-7-24(34)8-6-23)19-32(40)39(21-31-36-17-18-38(31)4)26-11-14-29-28(20-26)30(15-16-33(29,2)3)37-41-27-12-9-25(35)10-13-27/h5-14,17-18,20,22,30,37H,15-16,19,21H2,1-4H3/t22-,30+/m0/s1
• InChIKey: YJFFTLFWKISGIK-SMSORMJASA-N
• XLogP: 7.83
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.74
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-fluorophenyl)sulfanylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide?

The IUPAC name of (3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-fluorophenyl)sulfanylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide (CID 142111065) is (3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-fluorophenyl)sulfanylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide.

What is the SMILES notation for (3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-fluorophenyl)sulfanylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide?

The canonical SMILES for (3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-fluorophenyl)sulfanylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide is C[C@@H](CC(=O)N(Cc1nccn1C)c1ccc2c(c1)[C@H](NSc1ccc(F)cc1)CCC2(C)C)c1ccc(F)cc1.

What is the InChIKey of (3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-fluorophenyl)sulfanylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide?

The InChIKey is YJFFTLFWKISGIK-SMSORMJASA-N. The full InChI is InChI=1S/C33H36F2N4OS/c1-22(23-5-7-24(34)8-6-23)19-32(40)39(21-31-36-17-18-38(31)4)26-11-14-29-28(20-26)30(15-16-33(29,2)3)37-41-27-12-9-25(35)10-13-27/h5-14,17-18,20,22,30,37H,15-16,19,21H2,1-4H3/t22-,30+/m0/s1.

What are the key properties of (3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-fluorophenyl)sulfanylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide?

(3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-fluorophenyl)sulfanylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide has a molecular weight of 574.74 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-fluorophenyl)sulfanylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide is sourced from PubChem (CID 142111065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).