2-(3-benzoyl-5,5,5-trifluoropentyl)-3-ethyl-8-(methoxymethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione

C30H32F3N3O5 — CID 170666455

IUPAC2-(3-benzoyl-5,5,5-trifluoropentyl)-3-ethyl-8-(methoxymethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCCN1C(=O)c2c(OCc3ccccc3)c(=O)cc(COC)n2NC1CCC(CC(F)(F)F)C(=O)c1ccccc1
InChIInChI=1S/C30H32F3N3O5/c1-3-35-25(15-14-22(17-30(31,32)33)27(38)21-12-8-5-9-13-21)34-36-23(19-40-2)16-24(37)28(26(36)29(35)39)41-18-20-10-6-4-7-11-20/h4-13,16,22,25,34H,3,14-15,17-19H2,1-2H3
InChIKeyYICPNFLBRWADGK-UHFFFAOYSA-N
MW571.60 g/mol
LogP5.15
Rot. Bonds12

About 2-(3-benzoyl-5,5,5-trifluoropentyl)-3-ethyl-8-(methoxymethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione

2-(3-benzoyl-5,5,5-trifluoropentyl)-3-ethyl-8-(methoxymethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 170666455) has the molecular formula C30H32F3N3O5 and a molecular weight of 571.60 g/mol. Its IUPAC name is 2-(3-benzoyl-5,5,5-trifluoropentyl)-3-ethyl-8-(methoxymethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name2-(3-benzoyl-5,5,5-trifluoropentyl)-3-ethyl-8-(methoxymethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID170666455
Molecular FormulaC30H32F3N3O5
Molecular Weight571.60 g/mol
Exact Mass571.23
IUPAC Name2-(3-benzoyl-5,5,5-trifluoropentyl)-3-ethyl-8-(methoxymethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCCN1C(=O)c2c(OCc3ccccc3)c(=O)cc(COC)n2NC1CCC(CC(F)(F)F)C(=O)c1ccccc1
InChIInChI=1S/C30H32F3N3O5/c1-3-35-25(15-14-22(17-30(31,32)33)27(38)21-12-8-5-9-13-21)34-36-23(19-40-2)16-24(37)28(26(36)29(35)39)41-18-20-10-6-4-7-11-20/h4-13,16,22,25,34H,3,14-15,17-19H2,1-2H3
InChIKeyYICPNFLBRWADGK-UHFFFAOYSA-N
XLogP5.15
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.60
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3-benzoyl-5,5,5-trifluoropentyl)-3-ethyl-8-(methoxymethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoyl-5,5,5-trifluoropentyl)-3-ethyl-8-(methoxymethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 2-(3-benzoyl-5,5,5-trifluoropentyl)-3-ethyl-8-(methoxymethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 170666455) is 2-(3-benzoyl-5,5,5-trifluoropentyl)-3-ethyl-8-(methoxymethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 2-(3-benzoyl-5,5,5-trifluoropentyl)-3-ethyl-8-(methoxymethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 2-(3-benzoyl-5,5,5-trifluoropentyl)-3-ethyl-8-(methoxymethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione is CCN1C(=O)c2c(OCc3ccccc3)c(=O)cc(COC)n2NC1CCC(CC(F)(F)F)C(=O)c1ccccc1.
What is the InChIKey of 2-(3-benzoyl-5,5,5-trifluoropentyl)-3-ethyl-8-(methoxymethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is YICPNFLBRWADGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N3O5/c1-3-35-25(15-14-22(17-30(31,32)33)27(38)21-12-8-5-9-13-21)34-36-23(19-40-2)16-24(37)28(26(36)29(35)39)41-18-20-10-6-4-7-11-20/h4-13,16,22,25,34H,3,14-15,17-19H2,1-2H3.
What are the key properties of 2-(3-benzoyl-5,5,5-trifluoropentyl)-3-ethyl-8-(methoxymethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione?
2-(3-benzoyl-5,5,5-trifluoropentyl)-3-ethyl-8-(methoxymethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 571.60 g/mol, XLogP of 5.15, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoyl-5,5,5-trifluoropentyl)-3-ethyl-8-(methoxymethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 170666455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).