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

C33H31F4N5O4 — CID 67318817

IUPAC3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N,4-trimethylbenzamide
SMILESCNC(C)C(=O)Nc1ncc(-c2cc(C(=O)N(C)C)ccc2C)n(Cc2cc(C(=O)c3ccc(F)cc3)cc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C33H31F4N5O4/c1-18-6-7-22(31(45)41(4)5)15-26(18)27-16-39-29(40-30(44)19(2)38-3)32(46)42(27)17-20-12-23(14-24(13-20)33(35,36)37)28(43)21-8-10-25(34)11-9-21/h6-16,19,38H,17H2,1-5H3,(H,39,40,44)
InChIKeyUAPPLPDTXOYUHO-UHFFFAOYSA-N
MW637.63 g/mol
LogP4.90
Rot. Bonds9

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

3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N,4-trimethylbenzamide (PubChem CID 67318817) has the molecular formula C33H31F4N5O4 and a molecular weight of 637.63 g/mol. Its IUPAC name is 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N,4-trimethylbenzamide.

Molecular Properties

Compound Name3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N,4-trimethylbenzamide
PubChem CID67318817
Molecular FormulaC33H31F4N5O4
Molecular Weight637.63 g/mol
Exact Mass637.23
IUPAC Name3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N,4-trimethylbenzamide
SMILESCNC(C)C(=O)Nc1ncc(-c2cc(C(=O)N(C)C)ccc2C)n(Cc2cc(C(=O)c3ccc(F)cc3)cc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C33H31F4N5O4/c1-18-6-7-22(31(45)41(4)5)15-26(18)27-16-39-29(40-30(44)19(2)38-3)32(46)42(27)17-20-12-23(14-24(13-20)33(35,36)37)28(43)21-8-10-25(34)11-9-21/h6-16,19,38H,17H2,1-5H3,(H,39,40,44)
InChIKeyUAPPLPDTXOYUHO-UHFFFAOYSA-N
XLogP4.90
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.63
LogP ≤ 54.90
H-Bond Donors ≤ 52
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,N,4-trimethylbenzamide?
The IUPAC name of 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N,4-trimethylbenzamide (CID 67318817) is 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N,4-trimethylbenzamide.
What is the SMILES notation for 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N,4-trimethylbenzamide?
The canonical SMILES for 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N,4-trimethylbenzamide is CNC(C)C(=O)Nc1ncc(-c2cc(C(=O)N(C)C)ccc2C)n(Cc2cc(C(=O)c3ccc(F)cc3)cc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N,4-trimethylbenzamide?
The InChIKey is UAPPLPDTXOYUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F4N5O4/c1-18-6-7-22(31(45)41(4)5)15-26(18)27-16-39-29(40-30(44)19(2)38-3)32(46)42(27)17-20-12-23(14-24(13-20)33(35,36)37)28(43)21-8-10-25(34)11-9-21/h6-16,19,38H,17H2,1-5H3,(H,39,40,44).
What are the key properties of 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N,4-trimethylbenzamide?
3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N,4-trimethylbenzamide has a molecular weight of 637.63 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 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,N,4-trimethylbenzamide is sourced from PubChem (CID 67318817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).