[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoate

C44H37ClF4N2O5 — CID 168737541

About [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoate

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoate (PubChem CID 168737541) has the molecular formula C44H37ClF4N2O5 and a molecular weight of 785.23 g/mol. Its IUPAC name is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoate.

Molecular Properties

• Compound Name: [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoate
• PubChem CID: 168737541
• Molecular Formula: C44H37ClF4N2O5
• Molecular Weight: 785.23 g/mol
• Exact Mass: 784.23
• IUPAC Name: [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoate
• SMILES: Cc1ccc(C(OC(=O)C[C@@H](C(=O)N2CC(F)(F)C(F)(F)C2)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2Cl)cc1
• InChI: InChI=1S/C44H37ClF4N2O5/c1-28-20-22-30(23-21-28)44(29-12-4-3-5-13-29,36-18-10-11-19-37(36)45)56-39(52)24-38(40(53)51-26-42(46,47)43(48,49)27-51)50(2)41(54)55-25-35-33-16-8-6-14-31(33)32-15-7-9-17-34(32)35/h3-23,35,38H,24-27H2,1-2H3/t38-,44?/m0/s1
• InChIKey: KMEVGOMBVSGJAV-VBIMAARKSA-N
• XLogP: 9.24
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.23
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoate?

The IUPAC name of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoate (CID 168737541) is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoate.

What is the SMILES notation for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoate?

The canonical SMILES for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoate is Cc1ccc(C(OC(=O)C[C@@H](C(=O)N2CC(F)(F)C(F)(F)C2)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2Cl)cc1.

What is the InChIKey of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoate?

The InChIKey is KMEVGOMBVSGJAV-VBIMAARKSA-N. The full InChI is InChI=1S/C44H37ClF4N2O5/c1-28-20-22-30(23-21-28)44(29-12-4-3-5-13-29,36-18-10-11-19-37(36)45)56-39(52)24-38(40(53)51-26-42(46,47)43(48,49)27-51)50(2)41(54)55-25-35-33-16-8-6-14-31(33)32-15-7-9-17-34(32)35/h3-23,35,38H,24-27H2,1-2H3/t38-,44?/m0/s1.

What are the key properties of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoate?

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoate has a molecular weight of 785.23 g/mol, XLogP of 9.24, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoate is sourced from PubChem (CID 168737541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).