methyl 3-acetamido-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate

C30H33F3N6O7S — CID 67408026

IUPACmethyl 3-acetamido-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(c3cnc(C(=O)OC)c(NC(C)=O)n3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C30H33F3N6O7S/c1-4-5-20-6-8-21(9-7-20)16-35-28(41)24-18-38(25-17-34-26(29(42)45-3)27(37-25)36-19(2)40)14-15-39(24)47(43,44)23-12-10-22(11-13-23)46-30(31,32)33/h6-13,17,24H,4-5,14-16,18H2,1-3H3,(H,35,41)(H,36,37,40)/t24-/m1/s1
InChIKeyDEWVRLSDJNQQND-XMMPIXPASA-N
MW678.69 g/mol
LogP3.27
Rot. Bonds11

About methyl 3-acetamido-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate

methyl 3-acetamido-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 67408026) has the molecular formula C30H33F3N6O7S and a molecular weight of 678.69 g/mol. Its IUPAC name is methyl 3-acetamido-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetamido-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate
PubChem CID67408026
Molecular FormulaC30H33F3N6O7S
Molecular Weight678.69 g/mol
Exact Mass678.21
IUPAC Namemethyl 3-acetamido-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(c3cnc(C(=O)OC)c(NC(C)=O)n3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C30H33F3N6O7S/c1-4-5-20-6-8-21(9-7-20)16-35-28(41)24-18-38(25-17-34-26(29(42)45-3)27(37-25)36-19(2)40)14-15-39(24)47(43,44)23-12-10-22(11-13-23)46-30(31,32)33/h6-13,17,24H,4-5,14-16,18H2,1-3H3,(H,35,41)(H,36,37,40)/t24-/m1/s1
InChIKeyDEWVRLSDJNQQND-XMMPIXPASA-N
XLogP3.27
TPSA160.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.69
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide
CID 10052336
Methyl 5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate
CID 54582204
N-methyl-5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonyl-piperazin-1-yl]pyrazine-2-carboxamide
CID 54586070
5-[3-[[4-(Trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
CID 54581217
(R)-3-(4-isopropyl-benzylcarbamoyl)-4-(4-trifluoromethyl-benzenesulfonyl)-3,4,5,6-tetrahydro-2H-[1,2']bipyrazinyl-5'-carboxylic acid methyl ester
CID 59703851
(2R)-N-[(4-propylphenyl)methyl]-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67407534
methyl 3-amino-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate
CID 67407612
5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
CID 67407679
(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-[(dimethylamino)methyl]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67407922
(2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67408006
5-[(3R)-3-[[6-(dimethylamino)pyridin-3-yl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
CID 67408367
5-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 67408473

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-acetamido-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate (CID 67408026) is methyl 3-acetamido-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-acetamido-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-acetamido-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate is CCCc1ccc(CNC(=O)[C@H]2CN(c3cnc(C(=O)OC)c(NC(C)=O)n3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 3-acetamido-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is DEWVRLSDJNQQND-XMMPIXPASA-N. The full InChI is InChI=1S/C30H33F3N6O7S/c1-4-5-20-6-8-21(9-7-20)16-35-28(41)24-18-38(25-17-34-26(29(42)45-3)27(37-25)36-19(2)40)14-15-39(24)47(43,44)23-12-10-22(11-13-23)46-30(31,32)33/h6-13,17,24H,4-5,14-16,18H2,1-3H3,(H,35,41)(H,36,37,40)/t24-/m1/s1.
What are the key properties of methyl 3-acetamido-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate?
methyl 3-acetamido-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 678.69 g/mol, XLogP of 3.27, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 67408026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).