CID 159982358

C₈₄H₁₁₄F₁₂N₄O₁₅ — CID 159982358

About CID 159982358

CID 159982358 (PubChem CID 159982358) has the molecular formula C₈₄H₁₁₄F₁₂N₄O₁₅ and a molecular weight of 1679.01 g/mol.

Molecular Properties

• Compound Name: CID 159982358
• PubChem CID: 159982358
• Molecular Formula: C₈₄H₁₁₄F₁₂N₄O₁₅
• Molecular Weight: 1679.01 g/mol
• Exact Mass: 1678.00
• IUPAC Name: —
• SMILES: CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(C(F)(F)F)C(F)(F)F)C(=O)O.CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(C(F)(F)F)C(F)(F)F)C(=O)O[C@H](Cc1ccc(N2CCOCC2)cc1)C(=O)OCc1ccccc1.O=C(OCc1ccccc1)[C@H](O)Cc1ccc(N2CCOCC2)cc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
• InChI: InChI=1S/C42H40F6N2O7.C22H19F6NO4.C20H23NO4.16H2/c1-49(40(53)56-26-34-32-13-7-5-11-30(32)31-12-6-8-14-33(31)34)35(24-37(41(43,44)45)42(46,47)48)38(51)57-36(39(52)55-25-28-9-3-2-4-10-28)23-27-15-17-29(18-16-27)50-19-21-54-22-20-50;1-29(17(19(30)31)10-18(21(23,24)25)22(26,27)28)20(32)33-11-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;22-19(20(23)25-15-17-4-2-1-3-5-17)14-16-6-8-18(9-7-16)21-10-12-24-13-11-21;;;;;;;;;;;;;;;;/h2-18,34-37H,19-26H2,1H3;2-9,16-18H,10-11H2,1H3,(H,30,31);1-9,19,22H,10-15H2;16*1H/t35-,36+;17-;19-;;;;;;;;;;;;;;;;/m001................/s1/i;;;15*1+1D;1+1
• InChIKey: OFXUWZZMPZCHOZ-QEAGOSRSSA-N
• XLogP: 19.66
• TPSA: 220.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1679.01
LogP ≤ 5	19.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159982358?

The IUPAC name of CID 159982358 (CID 159982358) is not available.

What is the SMILES notation for CID 159982358?

The canonical SMILES for CID 159982358 is CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(C(F)(F)F)C(F)(F)F)C(=O)O.CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(C(F)(F)F)C(F)(F)F)C(=O)O[C@H](Cc1ccc(N2CCOCC2)cc1)C(=O)OCc1ccccc1.O=C(OCc1ccccc1)[C@H](O)Cc1ccc(N2CCOCC2)cc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].

What is the InChIKey of CID 159982358?

The InChIKey is OFXUWZZMPZCHOZ-QEAGOSRSSA-N. The full InChI is InChI=1S/C42H40F6N2O7.C22H19F6NO4.C20H23NO4.16H2/c1-49(40(53)56-26-34-32-13-7-5-11-30(32)31-12-6-8-14-33(31)34)35(24-37(41(43,44)45)42(46,47)48)38(51)57-36(39(52)55-25-28-9-3-2-4-10-28)23-27-15-17-29(18-16-27)50-19-21-54-22-20-50;1-29(17(19(30)31)10-18(21(23,24)25)22(26,27)28)20(32)33-11-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;22-19(20(23)25-15-17-4-2-1-3-5-17)14-16-6-8-18(9-7-16)21-10-12-24-13-11-21;;;;;;;;;;;;;;;;/h2-18,34-37H,19-26H2,1H3;2-9,16-18H,10-11H2,1H3,(H,30,31);1-9,19,22H,10-15H2;16*1H/t35-,36+;17-;19-;;;;;;;;;;;;;;;;/m001................/s1/i;;;15*1+1D;1+1.

What are the key properties of CID 159982358?

CID 159982358 has a molecular weight of 1679.01 g/mol, XLogP of 19.66, 25 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159982358 is sourced from PubChem (CID 159982358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159982358 — identifiers, structure, computed properties (public domain)

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