methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate;5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid

C55H58F6N10O10S2 — CID 161435677

IUPACmethyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate;5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
SMILESCC(C)c1ccc(CNC(=O)[C@H]2CN(c3cnc(C(=O)O)cn3)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.COC(=O)c1cnc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)cc3)C2)cn1
InChIInChI=1S/C28H30F3N5O5S.C27H28F3N5O5S/c1-18(2)20-6-4-19(5-7-20)14-34-26(37)24-17-35(25-16-32-23(15-33-25)27(38)41-3)12-13-36(24)42(39,40)22-10-8-21(9-11-22)28(29,30)31;1-17(2)19-5-3-18(4-6-19)13-33-25(36)23-16-34(24-15-31-22(14-32-24)26(37)38)11-12-35(23)41(39,40)21-9-7-20(8-10-21)27(28,29)30/h4-11,15-16,18,24H,12-14,17H2,1-3H3,(H,34,37);3-10,14-15,17,23H,11-13,16H2,1-2H3,(H,33,36)(H,37,38)/t24-;23-/m11/s1
InChIKeyVYPOEAOZUCTTNN-IQZYBRHYSA-N
MW1197.25 g/mol
LogP7.11
Rot. Bonds16

About methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate;5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid

methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate;5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 161435677) has the molecular formula C55H58F6N10O10S2 and a molecular weight of 1197.25 g/mol. Its IUPAC name is methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate;5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Namemethyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate;5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
PubChem CID161435677
Molecular FormulaC55H58F6N10O10S2
Molecular Weight1197.25 g/mol
Exact Mass1196.37
IUPAC Namemethyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate;5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
SMILESCC(C)c1ccc(CNC(=O)[C@H]2CN(c3cnc(C(=O)O)cn3)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.COC(=O)c1cnc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)cc3)C2)cn1
InChIInChI=1S/C28H30F3N5O5S.C27H28F3N5O5S/c1-18(2)20-6-4-19(5-7-20)14-34-26(37)24-17-35(25-16-32-23(15-33-25)27(38)41-3)12-13-36(24)42(39,40)22-10-8-21(9-11-22)28(29,30)31;1-17(2)19-5-3-18(4-6-19)13-33-25(36)23-16-34(24-15-31-22(14-32-24)26(37)38)11-12-35(23)41(39,40)21-9-7-20(8-10-21)27(28,29)30/h4-11,15-16,18,24H,12-14,17H2,1-3H3,(H,34,37);3-10,14-15,17,23H,11-13,16H2,1-2H3,(H,33,36)(H,37,38)/t24-;23-/m11/s1
InChIKeyVYPOEAOZUCTTNN-IQZYBRHYSA-N
XLogP7.11
TPSA254.60 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001197.25
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate;5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid with MolForge

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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
3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
CID 67408231
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
methyl 3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate
CID 67411910
3-amino-5-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid;N-[(4-propan-2-ylphenyl)methyl]formamide
CID 143561311
(2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-1-(benzenesulfonyl)-N-[(4-butylphenyl)methyl]piperazine-2-carboxamide;ethane;trifluoro(methoxy)methane
CID 143561328
methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate;(2R)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide;hydrochloride
CID 158495447
methyl 5-[(3S)-3-[[(4-propan-2-ylphenyl)methylamino]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate
CID 163711554
5-[[(2R,4R)-2-[(4-propan-2-ylphenyl)methylcarbamoyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methylamino]pyrazine-2-carboxylic acid
CID 44180578

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate;5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate;5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid (CID 161435677) is methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate;5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate;5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate;5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid is CC(C)c1ccc(CNC(=O)[C@H]2CN(c3cnc(C(=O)O)cn3)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.COC(=O)c1cnc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)cc3)C2)cn1.
What is the InChIKey of methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate;5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is VYPOEAOZUCTTNN-IQZYBRHYSA-N. The full InChI is InChI=1S/C28H30F3N5O5S.C27H28F3N5O5S/c1-18(2)20-6-4-19(5-7-20)14-34-26(37)24-17-35(25-16-32-23(15-33-25)27(38)41-3)12-13-36(24)42(39,40)22-10-8-21(9-11-22)28(29,30)31;1-17(2)19-5-3-18(4-6-19)13-33-25(36)23-16-34(24-15-31-22(14-32-24)26(37)38)11-12-35(23)41(39,40)21-9-7-20(8-10-21)27(28,29)30/h4-11,15-16,18,24H,12-14,17H2,1-3H3,(H,34,37);3-10,14-15,17,23H,11-13,16H2,1-2H3,(H,33,36)(H,37,38)/t24-;23-/m11/s1.
What are the key properties of methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate;5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate;5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 1197.25 g/mol, XLogP of 7.11, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate;5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 161435677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).