1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrazin-2-ylbenzene-1,3-dicarboxamide

C36H35F3N6O3S — CID 25176151

IUPAC1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrazin-2-ylbenzene-1,3-dicarboxamide
SMILESCc1csc(CN(C)C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc(-c3cnccn3)c2)n1
InChIInChI=1S/C36H35F3N6O3S/c1-23-22-49-33(43-23)21-45(2)35(48)28-16-26(31-19-40-11-12-42-31)15-27(17-28)34(47)44-30(14-24-7-4-3-5-8-24)32(46)20-41-18-25-9-6-10-29(13-25)36(37,38)39/h3-13,15-17,19,22,30,32,41,46H,14,18,20-21H2,1-2H3,(H,44,47)/t30-,32+/m0/s1
InChIKeyULOPSLCHPDMNMD-XDFJSJKPSA-N
MW688.78 g/mol
LogP5.69
Rot. Bonds13

About 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrazin-2-ylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrazin-2-ylbenzene-1,3-dicarboxamide (PubChem CID 25176151) has the molecular formula C36H35F3N6O3S and a molecular weight of 688.78 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrazin-2-ylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrazin-2-ylbenzene-1,3-dicarboxamide
PubChem CID25176151
Molecular FormulaC36H35F3N6O3S
Molecular Weight688.78 g/mol
Exact Mass688.24
IUPAC Name1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrazin-2-ylbenzene-1,3-dicarboxamide
SMILESCc1csc(CN(C)C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc(-c3cnccn3)c2)n1
InChIInChI=1S/C36H35F3N6O3S/c1-23-22-49-33(43-23)21-45(2)35(48)28-16-26(31-19-40-11-12-42-31)15-27(17-28)34(47)44-30(14-24-7-4-3-5-8-24)32(46)20-41-18-25-9-6-10-29(13-25)36(37,38)39/h3-13,15-17,19,22,30,32,41,46H,14,18,20-21H2,1-2H3,(H,44,47)/t30-,32+/m0/s1
InChIKeyULOPSLCHPDMNMD-XDFJSJKPSA-N
XLogP5.69
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.78
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrazin-2-ylbenzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrazin-2-ylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrazin-2-ylbenzene-1,3-dicarboxamide (CID 25176151) is 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrazin-2-ylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrazin-2-ylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrazin-2-ylbenzene-1,3-dicarboxamide is Cc1csc(CN(C)C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc(-c3cnccn3)c2)n1.
What is the InChIKey of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrazin-2-ylbenzene-1,3-dicarboxamide?
The InChIKey is ULOPSLCHPDMNMD-XDFJSJKPSA-N. The full InChI is InChI=1S/C36H35F3N6O3S/c1-23-22-49-33(43-23)21-45(2)35(48)28-16-26(31-19-40-11-12-42-31)15-27(17-28)34(47)44-30(14-24-7-4-3-5-8-24)32(46)20-41-18-25-9-6-10-29(13-25)36(37,38)39/h3-13,15-17,19,22,30,32,41,46H,14,18,20-21H2,1-2H3,(H,44,47)/t30-,32+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrazin-2-ylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrazin-2-ylbenzene-1,3-dicarboxamide has a molecular weight of 688.78 g/mol, XLogP of 5.69, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrazin-2-ylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 25176151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).