tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(fluoromethyl)-6-(phosphanylmethyl)-3-pyridinyl]methyl]carbamate;ethane

C30H34FN4O3P — CID 143226450

About tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(fluoromethyl)-6-(phosphanylmethyl)-3-pyridinyl]methyl]carbamate;ethane

tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(fluoromethyl)-6-(phosphanylmethyl)-3-pyridinyl]methyl]carbamate;ethane (PubChem CID 143226450) has the molecular formula C30H34FN4O3P and a molecular weight of 548.60 g/mol. Its IUPAC name is tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(fluoromethyl)-6-(phosphanylmethyl)-3-pyridinyl]methyl]carbamate;ethane.

Molecular Properties

• Compound Name: tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(fluoromethyl)-6-(phosphanylmethyl)-3-pyridinyl]methyl]carbamate;ethane
• PubChem CID: 143226450
• Molecular Formula: C30H34FN4O3P
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.24
• IUPAC Name: tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(fluoromethyl)-6-(phosphanylmethyl)-3-pyridinyl]methyl]carbamate;ethane
• SMILES: CC.CC(C)(C)OC(=O)N(Cc1cnc(CP)c(OCc2cccc(C#N)c2)c1CF)c1ccc(C#N)cc1
• InChI: InChI=1S/C28H28FN4O3P.C2H6/c1-28(2,3)36-27(34)33(23-9-7-19(13-30)8-10-23)16-22-15-32-25(18-37)26(24(22)12-29)35-17-21-6-4-5-20(11-21)14-31;1-2/h4-11,15H,12,16-18,37H2,1-3H3;1-2H3
• InChIKey: YLBDSUSUBFMZAF-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 99.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(fluoromethyl)-6-(phosphanylmethyl)-3-pyridinyl]methyl]carbamate;ethane?

The IUPAC name of tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(fluoromethyl)-6-(phosphanylmethyl)-3-pyridinyl]methyl]carbamate;ethane (CID 143226450) is tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(fluoromethyl)-6-(phosphanylmethyl)-3-pyridinyl]methyl]carbamate;ethane.

What is the SMILES notation for tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(fluoromethyl)-6-(phosphanylmethyl)-3-pyridinyl]methyl]carbamate;ethane?

The canonical SMILES for tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(fluoromethyl)-6-(phosphanylmethyl)-3-pyridinyl]methyl]carbamate;ethane is CC.CC(C)(C)OC(=O)N(Cc1cnc(CP)c(OCc2cccc(C#N)c2)c1CF)c1ccc(C#N)cc1.

What is the InChIKey of tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(fluoromethyl)-6-(phosphanylmethyl)-3-pyridinyl]methyl]carbamate;ethane?

The InChIKey is YLBDSUSUBFMZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN4O3P.C2H6/c1-28(2,3)36-27(34)33(23-9-7-19(13-30)8-10-23)16-22-15-32-25(18-37)26(24(22)12-29)35-17-21-6-4-5-20(11-21)14-31;1-2/h4-11,15H,12,16-18,37H2,1-3H3;1-2H3.

What are the key properties of tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(fluoromethyl)-6-(phosphanylmethyl)-3-pyridinyl]methyl]carbamate;ethane?

tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(fluoromethyl)-6-(phosphanylmethyl)-3-pyridinyl]methyl]carbamate;ethane has a molecular weight of 548.60 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(fluoromethyl)-6-(phosphanylmethyl)-3-pyridinyl]methyl]carbamate;ethane is sourced from PubChem (CID 143226450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).