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

C38H37F3N6O3S — CID 68670938

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

N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide (PubChem CID 68670938) has the molecular formula C38H37F3N6O3S and a molecular weight of 714.81 g/mol. Its IUPAC name is N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide
• PubChem CID: 68670938
• Molecular Formula: C38H37F3N6O3S
• Molecular Weight: 714.81 g/mol
• Exact Mass: 714.26
• IUPAC Name: N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide
• SMILES: Cc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CNCc3cccc(C(F)(F)F)c3)cc(-c3cnccn3)c2)n1
• InChI: InChI=1S/C38H37F3N6O3S/c1-24-23-51-36(45-24)33-11-6-14-47(33)37(50)29-18-27(32-21-42-12-13-44-32)17-28(19-29)35(49)46-31(16-25-7-3-2-4-8-25)34(48)22-43-20-26-9-5-10-30(15-26)38(39,40)41/h2-5,7-10,12-13,15,17-19,21,23,31,33-34,43,48H,6,11,14,16,20,22H2,1H3,(H,46,49)/t31-,33+,34-/m0/s1
• InChIKey: OBRGOYRDUHPBME-IGOOQNSHSA-N
• XLogP: 6.40
• TPSA: 120.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.81
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide?

The IUPAC name of N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide (CID 68670938) is N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide.

What is the SMILES notation for N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide?

The canonical SMILES for N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide is Cc1csc([C@H]2CCCN2C(=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 N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide?

The InChIKey is OBRGOYRDUHPBME-IGOOQNSHSA-N. The full InChI is InChI=1S/C38H37F3N6O3S/c1-24-23-51-36(45-24)33-11-6-14-47(33)37(50)29-18-27(32-21-42-12-13-44-32)17-28(19-29)35(49)46-31(16-25-7-3-2-4-8-25)34(48)22-43-20-26-9-5-10-30(15-26)38(39,40)41/h2-5,7-10,12-13,15,17-19,21,23,31,33-34,43,48H,6,11,14,16,20,22H2,1H3,(H,46,49)/t31-,33+,34-/m0/s1.

What are the key properties of N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide?

N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide has a molecular weight of 714.81 g/mol, XLogP of 6.40, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide is sourced from PubChem (CID 68670938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).