methyl 5-[(3S)-3-[[(4-propan-2-ylphenyl)methylamino]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate

C28H32F3N5O4S — CID 163711554

IUPACmethyl 5-[(3S)-3-[[(4-propan-2-ylphenyl)methylamino]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)[C@@H](CNCc3ccc(C(C)C)cc3)C2)cn1
InChIInChI=1S/C28H32F3N5O4S/c1-19(2)21-6-4-20(5-7-21)14-32-15-23-18-35(26-17-33-25(16-34-26)27(37)40-3)12-13-36(23)41(38,39)24-10-8-22(9-11-24)28(29,30)31/h4-11,16-17,19,23,32H,12-15,18H2,1-3H3/t23-/m0/s1
InChIKeyKJRKNYMEOLAUGA-QHCPKHFHSA-N
MW591.66 g/mol
LogP4.07
Rot. Bonds9

About methyl 5-[(3S)-3-[[(4-propan-2-ylphenyl)methylamino]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate

methyl 5-[(3S)-3-[[(4-propan-2-ylphenyl)methylamino]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 163711554) has the molecular formula C28H32F3N5O4S and a molecular weight of 591.66 g/mol. Its IUPAC name is methyl 5-[(3S)-3-[[(4-propan-2-ylphenyl)methylamino]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3S)-3-[[(4-propan-2-ylphenyl)methylamino]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate
PubChem CID163711554
Molecular FormulaC28H32F3N5O4S
Molecular Weight591.66 g/mol
Exact Mass591.21
IUPAC Namemethyl 5-[(3S)-3-[[(4-propan-2-ylphenyl)methylamino]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)[C@@H](CNCc3ccc(C(C)C)cc3)C2)cn1
InChIInChI=1S/C28H32F3N5O4S/c1-19(2)21-6-4-20(5-7-21)14-32-15-23-18-35(26-17-33-25(16-34-26)27(37)40-3)12-13-36(23)41(38,39)24-10-8-22(9-11-24)28(29,30)31/h4-11,16-17,19,23,32H,12-15,18H2,1-3H3/t23-/m0/s1
InChIKeyKJRKNYMEOLAUGA-QHCPKHFHSA-N
XLogP4.07
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.66
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(R)-3-(4-isopropyl-benzylcarbamoyl)-4-(4-trifluoromethyl-benzenesulfonyl)-3,4,5,6-tetrahydro-2H-[1,2']bipyrazinyl-5'-carboxylic acid
CID 25055802
5-[[(2R,4R)-2-[(4-propan-2-ylphenyl)methylcarbamoyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]pyrazine-2-carboxylic acid
CID 44180801
(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
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
methyl 3-acetamido-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate
CID 67408026
3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
CID 67408231
3,6-dimethyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
CID 67409460
methyl 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate
CID 67409695
Methyl 4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate
CID 67409696
methyl 6-methyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate
CID 67409914
5-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-(4-ethylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
CID 67410788

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S)-3-[[(4-propan-2-ylphenyl)methylamino]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[(3S)-3-[[(4-propan-2-ylphenyl)methylamino]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate (CID 163711554) is methyl 5-[(3S)-3-[[(4-propan-2-ylphenyl)methylamino]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[(3S)-3-[[(4-propan-2-ylphenyl)methylamino]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[(3S)-3-[[(4-propan-2-ylphenyl)methylamino]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate is COC(=O)c1cnc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)[C@@H](CNCc3ccc(C(C)C)cc3)C2)cn1.
What is the InChIKey of methyl 5-[(3S)-3-[[(4-propan-2-ylphenyl)methylamino]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is KJRKNYMEOLAUGA-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H32F3N5O4S/c1-19(2)21-6-4-20(5-7-21)14-32-15-23-18-35(26-17-33-25(16-34-26)27(37)40-3)12-13-36(23)41(38,39)24-10-8-22(9-11-24)28(29,30)31/h4-11,16-17,19,23,32H,12-15,18H2,1-3H3/t23-/m0/s1.
What are the key properties of methyl 5-[(3S)-3-[[(4-propan-2-ylphenyl)methylamino]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate?
methyl 5-[(3S)-3-[[(4-propan-2-ylphenyl)methylamino]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 591.66 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3S)-3-[[(4-propan-2-ylphenyl)methylamino]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 163711554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).