N-[1-(5-chloro-2-pyridinyl)-2-[4-[2-[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-1,3-benzothiazol-2-amine

C52H31Cl2F13N6S2 — CID 162553495

About N-[1-(5-chloro-2-pyridinyl)-2-[4-[2-[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-1,3-benzothiazol-2-amine

N-[1-(5-chloro-2-pyridinyl)-2-[4-[2-[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-1,3-benzothiazol-2-amine (PubChem CID 162553495) has the molecular formula C52H31Cl2F13N6S2 and a molecular weight of 1121.88 g/mol. Its IUPAC name is N-[1-(5-chloro-2-pyridinyl)-2-[4-[2-[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[1-(5-chloro-2-pyridinyl)-2-[4-[2-[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-1,3-benzothiazol-2-amine
• PubChem CID: 162553495
• Molecular Formula: C52H31Cl2F13N6S2
• Molecular Weight: 1121.88 g/mol
• Exact Mass: 1120.12
• IUPAC Name: N-[1-(5-chloro-2-pyridinyl)-2-[4-[2-[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-1,3-benzothiazol-2-amine
• SMILES: Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nc(C(F)(F)C(F)(F)F)c(-c3ccc(CC(Nc4nc5ccccc5s4)(c4cc(F)cc(C(F)(F)F)c4)c4ccc(Cl)cn4)cc3)s2)c2ccc(Cl)cn2)c1
• InChI: InChI=1S/C52H31Cl2F13N6S2/c53-35-14-16-41(68-26-35)47(24-28-6-2-1-3-7-28,31-18-33(50(59,60)61)22-37(55)20-31)73-46-71-44(49(57,58)52(65,66)67)43(75-46)30-12-10-29(11-13-30)25-48(42-17-15-36(54)27-69-42,32-19-34(51(62,63)64)23-38(56)21-32)72-45-70-39-8-4-5-9-40(39)74-45/h1-23,26-27H,24-25H2,(H,70,72)(H,71,73)
• InChIKey: GJARJDXKYZJCGK-UHFFFAOYSA-N
• XLogP: 16.68
• TPSA: 75.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.88
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-2-pyridinyl)-2-[4-[2-[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-1,3-benzothiazol-2-amine?

The IUPAC name of N-[1-(5-chloro-2-pyridinyl)-2-[4-[2-[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-1,3-benzothiazol-2-amine (CID 162553495) is N-[1-(5-chloro-2-pyridinyl)-2-[4-[2-[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-[1-(5-chloro-2-pyridinyl)-2-[4-[2-[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-1,3-benzothiazol-2-amine?

The canonical SMILES for N-[1-(5-chloro-2-pyridinyl)-2-[4-[2-[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-1,3-benzothiazol-2-amine is Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nc(C(F)(F)C(F)(F)F)c(-c3ccc(CC(Nc4nc5ccccc5s4)(c4cc(F)cc(C(F)(F)F)c4)c4ccc(Cl)cn4)cc3)s2)c2ccc(Cl)cn2)c1.

What is the InChIKey of N-[1-(5-chloro-2-pyridinyl)-2-[4-[2-[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-1,3-benzothiazol-2-amine?

The InChIKey is GJARJDXKYZJCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31Cl2F13N6S2/c53-35-14-16-41(68-26-35)47(24-28-6-2-1-3-7-28,31-18-33(50(59,60)61)22-37(55)20-31)73-46-71-44(49(57,58)52(65,66)67)43(75-46)30-12-10-29(11-13-30)25-48(42-17-15-36(54)27-69-42,32-19-34(51(62,63)64)23-38(56)21-32)72-45-70-39-8-4-5-9-40(39)74-45/h1-23,26-27H,24-25H2,(H,70,72)(H,71,73).

What are the key properties of N-[1-(5-chloro-2-pyridinyl)-2-[4-[2-[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-1,3-benzothiazol-2-amine?

N-[1-(5-chloro-2-pyridinyl)-2-[4-[2-[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 1121.88 g/mol, XLogP of 16.68, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-chloro-2-pyridinyl)-2-[4-[2-[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162553495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).