N-[3-[(1E)-2-chlorobuta-1,3-dienyl]imino-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylbutan-2-yl]-5-[[3-[2-(5-chloro-2-pyridinyl)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-4-methyl-1,3-thiazol-2-amine

C51H42Cl2F8N6S2 — CID 162553496

About N-[3-[(1E)-2-chlorobuta-1,3-dienyl]imino-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylbutan-2-yl]-5-[[3-[2-(5-chloro-2-pyridinyl)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-4-methyl-1,3-thiazol-2-amine

N-[3-[(1E)-2-chlorobuta-1,3-dienyl]imino-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylbutan-2-yl]-5-[[3-[2-(5-chloro-2-pyridinyl)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-4-methyl-1,3-thiazol-2-amine (PubChem CID 162553496) has the molecular formula C51H42Cl2F8N6S2 and a molecular weight of 1025.96 g/mol. Its IUPAC name is N-[3-[(1E)-2-chlorobuta-1,3-dienyl]imino-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylbutan-2-yl]-5-[[3-[2-(5-chloro-2-pyridinyl)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[3-[(1E)-2-chlorobuta-1,3-dienyl]imino-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylbutan-2-yl]-5-[[3-[2-(5-chloro-2-pyridinyl)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-4-methyl-1,3-thiazol-2-amine
• PubChem CID: 162553496
• Molecular Formula: C51H42Cl2F8N6S2
• Molecular Weight: 1025.96 g/mol
• Exact Mass: 1024.22
• IUPAC Name: N-[3-[(1E)-2-chlorobuta-1,3-dienyl]imino-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylbutan-2-yl]-5-[[3-[2-(5-chloro-2-pyridinyl)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-4-methyl-1,3-thiazol-2-amine
• SMILES: C=C/C(Cl)=C\N=C(/C)C(Cc1ccccc1)(Nc1nc(C)c(Cc2cccc(CC(Nc3nc(CC)cs3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)c2)s1)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C51H42Cl2F8N6S2/c1-5-39(52)27-62-31(4)48(25-32-11-8-7-9-12-32,35-19-37(50(56,57)58)23-41(54)21-35)67-47-64-30(3)44(69-47)18-33-13-10-14-34(17-33)26-49(45-16-15-40(53)28-63-45,66-46-65-43(6-2)29-68-46)36-20-38(51(59,60)61)24-42(55)22-36/h5,7-17,19-24,27-29H,1,6,18,25-26H2,2-4H3,(H,64,67)(H,65,66)/b39-27+,62-31+
• InChIKey: MHLUHLYNFLPYCU-ZQUDAXGVSA-N
• XLogP: 15.30
• TPSA: 75.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.96
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1E)-2-chlorobuta-1,3-dienyl]imino-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylbutan-2-yl]-5-[[3-[2-(5-chloro-2-pyridinyl)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-4-methyl-1,3-thiazol-2-amine?

The IUPAC name of N-[3-[(1E)-2-chlorobuta-1,3-dienyl]imino-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylbutan-2-yl]-5-[[3-[2-(5-chloro-2-pyridinyl)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-4-methyl-1,3-thiazol-2-amine (CID 162553496) is N-[3-[(1E)-2-chlorobuta-1,3-dienyl]imino-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylbutan-2-yl]-5-[[3-[2-(5-chloro-2-pyridinyl)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-4-methyl-1,3-thiazol-2-amine.

What is the SMILES notation for N-[3-[(1E)-2-chlorobuta-1,3-dienyl]imino-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylbutan-2-yl]-5-[[3-[2-(5-chloro-2-pyridinyl)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-4-methyl-1,3-thiazol-2-amine?

The canonical SMILES for N-[3-[(1E)-2-chlorobuta-1,3-dienyl]imino-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylbutan-2-yl]-5-[[3-[2-(5-chloro-2-pyridinyl)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-4-methyl-1,3-thiazol-2-amine is C=C/C(Cl)=C\N=C(/C)C(Cc1ccccc1)(Nc1nc(C)c(Cc2cccc(CC(Nc3nc(CC)cs3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)c2)s1)c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[3-[(1E)-2-chlorobuta-1,3-dienyl]imino-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylbutan-2-yl]-5-[[3-[2-(5-chloro-2-pyridinyl)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-4-methyl-1,3-thiazol-2-amine?

The InChIKey is MHLUHLYNFLPYCU-ZQUDAXGVSA-N. The full InChI is InChI=1S/C51H42Cl2F8N6S2/c1-5-39(52)27-62-31(4)48(25-32-11-8-7-9-12-32,35-19-37(50(56,57)58)23-41(54)21-35)67-47-64-30(3)44(69-47)18-33-13-10-14-34(17-33)26-49(45-16-15-40(53)28-63-45,66-46-65-43(6-2)29-68-46)36-20-38(51(59,60)61)24-42(55)22-36/h5,7-17,19-24,27-29H,1,6,18,25-26H2,2-4H3,(H,64,67)(H,65,66)/b39-27+,62-31+.

What are the key properties of N-[3-[(1E)-2-chlorobuta-1,3-dienyl]imino-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylbutan-2-yl]-5-[[3-[2-(5-chloro-2-pyridinyl)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-4-methyl-1,3-thiazol-2-amine?

N-[3-[(1E)-2-chlorobuta-1,3-dienyl]imino-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylbutan-2-yl]-5-[[3-[2-(5-chloro-2-pyridinyl)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 1025.96 g/mol, XLogP of 15.30, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1E)-2-chlorobuta-1,3-dienyl]imino-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylbutan-2-yl]-5-[[3-[2-(5-chloro-2-pyridinyl)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 162553496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).