(2R)-4-(2-oxo-1,4-dihydropyrazino[2,3-d][1,3]oxazin-7-yl)-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

C28H29F3N6O6S — CID 67411704

IUPAC(2R)-4-(2-oxo-1,4-dihydropyrazino[2,3-d][1,3]oxazin-7-yl)-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(c3cnc4c(n3)NC(=O)OC4)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H29F3N6O6S/c1-2-3-18-4-6-19(7-5-18)14-33-26(38)23-16-36(24-15-32-22-17-42-27(39)35-25(22)34-24)12-13-37(23)44(40,41)21-10-8-20(9-11-21)43-28(29,30)31/h4-11,15,23H,2-3,12-14,16-17H2,1H3,(H,33,38)(H,34,35,39)/t23-/m1/s1
InChIKeyJSWYTJVKEWGRQU-HSZRJFAPSA-N
MW634.64 g/mol
LogP3.59
Rot. Bonds9

About (2R)-4-(2-oxo-1,4-dihydropyrazino[2,3-d][1,3]oxazin-7-yl)-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

(2R)-4-(2-oxo-1,4-dihydropyrazino[2,3-d][1,3]oxazin-7-yl)-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (PubChem CID 67411704) has the molecular formula C28H29F3N6O6S and a molecular weight of 634.64 g/mol. Its IUPAC name is (2R)-4-(2-oxo-1,4-dihydropyrazino[2,3-d][1,3]oxazin-7-yl)-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(2-oxo-1,4-dihydropyrazino[2,3-d][1,3]oxazin-7-yl)-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
PubChem CID67411704
Molecular FormulaC28H29F3N6O6S
Molecular Weight634.64 g/mol
Exact Mass634.18
IUPAC Name(2R)-4-(2-oxo-1,4-dihydropyrazino[2,3-d][1,3]oxazin-7-yl)-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(c3cnc4c(n3)NC(=O)OC4)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H29F3N6O6S/c1-2-3-18-4-6-19(7-5-18)14-33-26(38)23-16-36(24-15-32-22-17-42-27(39)35-25(22)34-24)12-13-37(23)44(40,41)21-10-8-20(9-11-21)43-28(29,30)31/h4-11,15,23H,2-3,12-14,16-17H2,1H3,(H,33,38)(H,34,35,39)/t23-/m1/s1
InChIKeyJSWYTJVKEWGRQU-HSZRJFAPSA-N
XLogP3.59
TPSA143.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.64
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-4-(2-oxo-1,4-dihydropyrazino[2,3-d][1,3]oxazin-7-yl)-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide with MolForge

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Related Compounds

6-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxylic acid
CID 67411940
4-methyl-6-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxamide
CID 67412071
4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 67411113
(2R)-N-[(4-propylphenyl)methyl]-4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409642
(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-(hydroxymethyl)pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409522
2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid
CID 67408995
5-[(3R)-3-[(2-chloro-4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
CID 67408754
(2R)-N-[(4-chlorophenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67408649
(2R)-4-(2,6-dimethoxypyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 51035435
(2R)-N-[(4-phenylphenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67408441
4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-fluorophenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide
CID 54583212
3-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]quinoxaline-5-carboxylic acid
CID 67410264

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-oxo-1,4-dihydropyrazino[2,3-d][1,3]oxazin-7-yl)-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The IUPAC name of (2R)-4-(2-oxo-1,4-dihydropyrazino[2,3-d][1,3]oxazin-7-yl)-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (CID 67411704) is (2R)-4-(2-oxo-1,4-dihydropyrazino[2,3-d][1,3]oxazin-7-yl)-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(2-oxo-1,4-dihydropyrazino[2,3-d][1,3]oxazin-7-yl)-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-4-(2-oxo-1,4-dihydropyrazino[2,3-d][1,3]oxazin-7-yl)-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is CCCc1ccc(CNC(=O)[C@H]2CN(c3cnc4c(n3)NC(=O)OC4)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (2R)-4-(2-oxo-1,4-dihydropyrazino[2,3-d][1,3]oxazin-7-yl)-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The InChIKey is JSWYTJVKEWGRQU-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H29F3N6O6S/c1-2-3-18-4-6-19(7-5-18)14-33-26(38)23-16-36(24-15-32-22-17-42-27(39)35-25(22)34-24)12-13-37(23)44(40,41)21-10-8-20(9-11-21)43-28(29,30)31/h4-11,15,23H,2-3,12-14,16-17H2,1H3,(H,33,38)(H,34,35,39)/t23-/m1/s1.
What are the key properties of (2R)-4-(2-oxo-1,4-dihydropyrazino[2,3-d][1,3]oxazin-7-yl)-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
(2R)-4-(2-oxo-1,4-dihydropyrazino[2,3-d][1,3]oxazin-7-yl)-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide has a molecular weight of 634.64 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-oxo-1,4-dihydropyrazino[2,3-d][1,3]oxazin-7-yl)-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 67411704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).