dibenzyl [4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]methyl phosphate

C33H29F4N4O5P — CID 167515466

About dibenzyl [4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]methyl phosphate

dibenzyl [4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]methyl phosphate (PubChem CID 167515466) has the molecular formula C33H29F4N4O5P and a molecular weight of 668.58 g/mol. Its IUPAC name is dibenzyl [4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]methyl phosphate.

Molecular Properties

• Compound Name: dibenzyl [4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]methyl phosphate
• PubChem CID: 167515466
• Molecular Formula: C33H29F4N4O5P
• Molecular Weight: 668.58 g/mol
• Exact Mass: 668.18
• IUPAC Name: dibenzyl [4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]methyl phosphate
• SMILES: Cc1nn(-c2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)c(COP(=O)(OCc2ccccc2)OCc2ccccc2)c1C(N)=O
• InChI: InChI=1S/C33H29F4N4O5P/c1-22-31(32(38)42)29(21-46-47(43,44-19-23-8-4-2-5-9-23)45-20-24-10-6-3-7-11-24)41(40-22)30-17-25(12-13-39-30)14-26-15-27(33(35,36)37)18-28(34)16-26/h2-13,15-18H,14,19-21H2,1H3,(H2,38,42)
• InChIKey: ZEZYTNUAFYTGQK-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 118.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.58
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibenzyl [4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]methyl phosphate?

The IUPAC name of dibenzyl [4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]methyl phosphate (CID 167515466) is dibenzyl [4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]methyl phosphate.

What is the SMILES notation for dibenzyl [4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]methyl phosphate?

The canonical SMILES for dibenzyl [4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]methyl phosphate is Cc1nn(-c2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)c(COP(=O)(OCc2ccccc2)OCc2ccccc2)c1C(N)=O.

What is the InChIKey of dibenzyl [4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]methyl phosphate?

The InChIKey is ZEZYTNUAFYTGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F4N4O5P/c1-22-31(32(38)42)29(21-46-47(43,44-19-23-8-4-2-5-9-23)45-20-24-10-6-3-7-11-24)41(40-22)30-17-25(12-13-39-30)14-26-15-27(33(35,36)37)18-28(34)16-26/h2-13,15-18H,14,19-21H2,1H3,(H2,38,42).

What are the key properties of dibenzyl [4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]methyl phosphate?

dibenzyl [4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]methyl phosphate has a molecular weight of 668.58 g/mol, XLogP of 7.48, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl [4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]methyl phosphate is sourced from PubChem (CID 167515466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).