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

C33H29F4N4O5P — CID 167515466

IUPACdibenzyl [4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]methyl phosphate
SMILESCc1nn(-c2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)c(COP(=O)(OCc2ccccc2)OCc2ccccc2)c1C(N)=O
InChIInChI=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)
InChIKeyZEZYTNUAFYTGQK-UHFFFAOYSA-N
MW668.58 g/mol
LogP7.48
Rot. Bonds13

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 Namedibenzyl [4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]methyl phosphate
PubChem CID167515466
Molecular FormulaC33H29F4N4O5P
Molecular Weight668.58 g/mol
Exact Mass668.18
IUPAC Namedibenzyl [4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]methyl phosphate
SMILESCc1nn(-c2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)c(COP(=O)(OCc2ccccc2)OCc2ccccc2)c1C(N)=O
InChIInChI=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)
InChIKeyZEZYTNUAFYTGQK-UHFFFAOYSA-N
XLogP7.48
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.58
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).