9-[5-[bis(pyridin-4-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C33H33F3N3O4P — CID 22891373

IUPAC9-[5-[bis(pyridin-4-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCCP(=O)(OCc2ccncc2)OCc2ccncc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C33H33F3N3O4P/c34-33(35,36)24-39-31(40)32(29-10-4-2-8-27(29)28-9-3-5-11-30(28)32)16-6-1-7-21-44(41,42-22-25-12-17-37-18-13-25)43-23-26-14-19-38-20-15-26/h2-5,8-15,17-20H,1,6-7,16,21-24H2,(H,39,40)
InChIKeyQAYMYIGXGKPPLK-UHFFFAOYSA-N
MW623.61 g/mol
LogP7.61
Rot. Bonds14

About 9-[5-[bis(pyridin-4-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[5-[bis(pyridin-4-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 22891373) has the molecular formula C33H33F3N3O4P and a molecular weight of 623.61 g/mol. Its IUPAC name is 9-[5-[bis(pyridin-4-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[5-[bis(pyridin-4-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID22891373
Molecular FormulaC33H33F3N3O4P
Molecular Weight623.61 g/mol
Exact Mass623.22
IUPAC Name9-[5-[bis(pyridin-4-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCCP(=O)(OCc2ccncc2)OCc2ccncc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C33H33F3N3O4P/c34-33(35,36)24-39-31(40)32(29-10-4-2-8-27(29)28-9-3-5-11-30(28)32)16-6-1-7-21-44(41,42-22-25-12-17-37-18-13-25)43-23-26-14-19-38-20-15-26/h2-5,8-15,17-20H,1,6-7,16,21-24H2,(H,39,40)
InChIKeyQAYMYIGXGKPPLK-UHFFFAOYSA-N
XLogP7.61
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.61
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[5-[bis(pyridin-4-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[5-[bis(pyridin-4-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 22891373) is 9-[5-[bis(pyridin-4-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[5-[bis(pyridin-4-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[5-[bis(pyridin-4-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(NCC(F)(F)F)C1(CCCCCP(=O)(OCc2ccncc2)OCc2ccncc2)c2ccccc2-c2ccccc21.
What is the InChIKey of 9-[5-[bis(pyridin-4-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is QAYMYIGXGKPPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N3O4P/c34-33(35,36)24-39-31(40)32(29-10-4-2-8-27(29)28-9-3-5-11-30(28)32)16-6-1-7-21-44(41,42-22-25-12-17-37-18-13-25)43-23-26-14-19-38-20-15-26/h2-5,8-15,17-20H,1,6-7,16,21-24H2,(H,39,40).
What are the key properties of 9-[5-[bis(pyridin-4-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[5-[bis(pyridin-4-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 623.61 g/mol, XLogP of 7.61, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[bis(pyridin-4-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 22891373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).