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

C34H33F4N5O4 — CID 67319169

IUPAC3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)-3-oxopentyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide
SMILESCCC(=O)[C@H](CNc1ncc(-c2cc(C(=O)NC)ccc2C)n(Cc2cc(C(=O)c3ccc(F)cc3)cc(C(F)(F)F)c2)c1=O)NC
InChIInChI=1S/C34H33F4N5O4/c1-5-29(44)27(39-3)16-41-31-33(47)43(28(17-42-31)26-15-22(32(46)40-4)7-6-19(26)2)18-20-12-23(14-24(13-20)34(36,37)38)30(45)21-8-10-25(35)11-9-21/h6-15,17,27,39H,5,16,18H2,1-4H3,(H,40,46)(H,41,42)/t27-/m0/s1
InChIKeyNXFGPNNKJCPHGR-MHZLTWQESA-N
MW651.66 g/mol
LogP4.99
Rot. Bonds12

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

3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)-3-oxopentyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide (PubChem CID 67319169) has the molecular formula C34H33F4N5O4 and a molecular weight of 651.66 g/mol. Its IUPAC name is 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)-3-oxopentyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)-3-oxopentyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide
PubChem CID67319169
Molecular FormulaC34H33F4N5O4
Molecular Weight651.66 g/mol
Exact Mass651.25
IUPAC Name3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)-3-oxopentyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide
SMILESCCC(=O)[C@H](CNc1ncc(-c2cc(C(=O)NC)ccc2C)n(Cc2cc(C(=O)c3ccc(F)cc3)cc(C(F)(F)F)c2)c1=O)NC
InChIInChI=1S/C34H33F4N5O4/c1-5-29(44)27(39-3)16-41-31-33(47)43(28(17-42-31)26-15-22(32(46)40-4)7-6-19(26)2)18-20-12-23(14-24(13-20)34(36,37)38)30(45)21-8-10-25(35)11-9-21/h6-15,17,27,39H,5,16,18H2,1-4H3,(H,40,46)(H,41,42)/t27-/m0/s1
InChIKeyNXFGPNNKJCPHGR-MHZLTWQESA-N
XLogP4.99
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.66
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)-3-oxopentyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)-3-oxopentyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide?
The IUPAC name of 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)-3-oxopentyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide (CID 67319169) is 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)-3-oxopentyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)-3-oxopentyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)-3-oxopentyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide is CCC(=O)[C@H](CNc1ncc(-c2cc(C(=O)NC)ccc2C)n(Cc2cc(C(=O)c3ccc(F)cc3)cc(C(F)(F)F)c2)c1=O)NC.
What is the InChIKey of 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)-3-oxopentyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide?
The InChIKey is NXFGPNNKJCPHGR-MHZLTWQESA-N. The full InChI is InChI=1S/C34H33F4N5O4/c1-5-29(44)27(39-3)16-41-31-33(47)43(28(17-42-31)26-15-22(32(46)40-4)7-6-19(26)2)18-20-12-23(14-24(13-20)34(36,37)38)30(45)21-8-10-25(35)11-9-21/h6-15,17,27,39H,5,16,18H2,1-4H3,(H,40,46)(H,41,42)/t27-/m0/s1.
What are the key properties of 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)-3-oxopentyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide?
3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)-3-oxopentyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide has a molecular weight of 651.66 g/mol, XLogP of 4.99, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)-3-oxopentyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide is sourced from PubChem (CID 67319169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).