3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide

C32H29F4N5O4 — CID 67317930

IUPAC3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(-c2cnc(NC(=O)C(C)NC)c(=O)n2Cc2cc(C(=O)c3ccc(F)cc3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C32H29F4N5O4/c1-17-5-6-21(30(44)38-4)14-25(17)26-15-39-28(40-29(43)18(2)37-3)31(45)41(26)16-19-11-22(13-23(12-19)32(34,35)36)27(42)20-7-9-24(33)10-8-20/h5-15,18,37H,16H2,1-4H3,(H,38,44)(H,39,40,43)
InChIKeyAUDNNPMVHRYCGO-UHFFFAOYSA-N
MW623.61 g/mol
LogP4.56
Rot. Bonds9

About 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide

3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide (PubChem CID 67317930) has the molecular formula C32H29F4N5O4 and a molecular weight of 623.61 g/mol. Its IUPAC name is 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide
PubChem CID67317930
Molecular FormulaC32H29F4N5O4
Molecular Weight623.61 g/mol
Exact Mass623.22
IUPAC Name3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(-c2cnc(NC(=O)C(C)NC)c(=O)n2Cc2cc(C(=O)c3ccc(F)cc3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C32H29F4N5O4/c1-17-5-6-21(30(44)38-4)14-25(17)26-15-39-28(40-29(43)18(2)37-3)31(45)41(26)16-19-11-22(13-23(12-19)32(34,35)36)27(42)20-7-9-24(33)10-8-20/h5-15,18,37H,16H2,1-4H3,(H,38,44)(H,39,40,43)
InChIKeyAUDNNPMVHRYCGO-UHFFFAOYSA-N
XLogP4.56
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.61
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide?
The IUPAC name of 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide (CID 67317930) is 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(-c2cnc(NC(=O)C(C)NC)c(=O)n2Cc2cc(C(=O)c3ccc(F)cc3)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide?
The InChIKey is AUDNNPMVHRYCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F4N5O4/c1-17-5-6-21(30(44)38-4)14-25(17)26-15-39-28(40-29(43)18(2)37-3)31(45)41(26)16-19-11-22(13-23(12-19)32(34,35)36)27(42)20-7-9-24(33)10-8-20/h5-15,18,37H,16H2,1-4H3,(H,38,44)(H,39,40,43).
What are the key properties of 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide?
3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide has a molecular weight of 623.61 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide is sourced from PubChem (CID 67317930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).