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

C50H57ClF6N8O8S2 — CID 158495447

IUPACmethyl 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
SMILESCC(C)c1ccc(CNC(=O)[C@H]2CNCCN2S(=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.Cl
InChIInChI=1S/C28H30F3N5O5S.C22H26F3N3O3S.ClH/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;1-15(2)17-5-3-16(4-6-17)13-27-21(29)20-14-26-11-12-28(20)32(30,31)19-9-7-18(8-10-19)22(23,24)25;/h4-11,15-16,18,24H,12-14,17H2,1-3H3,(H,34,37);3-10,15,20,26H,11-14H2,1-2H3,(H,27,29);1H/t24-;20-;/m11./s1
InChIKeyGXYFIAJNXVGITB-YZSQHQJESA-N
MW1111.63 g/mol
LogP7.13
Rot. Bonds14

About 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

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 (PubChem CID 158495447) has the molecular formula C50H57ClF6N8O8S2 and a molecular weight of 1111.63 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;(2R)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Namemethyl 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
PubChem CID158495447
Molecular FormulaC50H57ClF6N8O8S2
Molecular Weight1111.63 g/mol
Exact Mass1110.33
IUPAC Namemethyl 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
SMILESCC(C)c1ccc(CNC(=O)[C@H]2CNCCN2S(=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.Cl
InChIInChI=1S/C28H30F3N5O5S.C22H26F3N3O3S.ClH/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;1-15(2)17-5-3-16(4-6-17)13-27-21(29)20-14-26-11-12-28(20)32(30,31)19-9-7-18(8-10-19)22(23,24)25;/h4-11,15-16,18,24H,12-14,17H2,1-3H3,(H,34,37);3-10,15,20,26H,11-14H2,1-2H3,(H,27,29);1H/t24-;20-;/m11./s1
InChIKeyGXYFIAJNXVGITB-YZSQHQJESA-N
XLogP7.13
TPSA200.31 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.63
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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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;(2R)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide;hydrochloride?
The IUPAC name of 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) is 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.
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;(2R)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide;hydrochloride?
The canonical SMILES for 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 is CC(C)c1ccc(CNC(=O)[C@H]2CNCCN2S(=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.Cl.
What is the InChIKey of 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?
The InChIKey is GXYFIAJNXVGITB-YZSQHQJESA-N. The full InChI is InChI=1S/C28H30F3N5O5S.C22H26F3N3O3S.ClH/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;1-15(2)17-5-3-16(4-6-17)13-27-21(29)20-14-26-11-12-28(20)32(30,31)19-9-7-18(8-10-19)22(23,24)25;/h4-11,15-16,18,24H,12-14,17H2,1-3H3,(H,34,37);3-10,15,20,26H,11-14H2,1-2H3,(H,27,29);1H/t24-;20-;/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;(2R)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide;hydrochloride?
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 has a molecular weight of 1111.63 g/mol, XLogP of 7.13, 14 rotatable bonds, 3 hydrogen bond donors, and 12 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;(2R)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide;hydrochloride is sourced from PubChem (CID 158495447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).