N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine

C25H16ClF8N3OS — CID 16744599

About N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine

N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 16744599) has the molecular formula C25H16ClF8N3OS and a molecular weight of 593.93 g/mol. Its IUPAC name is N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
• PubChem CID: 16744599
• Molecular Formula: C25H16ClF8N3OS
• Molecular Weight: 593.93 g/mol
• Exact Mass: 593.06
• IUPAC Name: N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
• SMILES: Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc(C(F)(F)F)cs2)c2ccc(Cl)cn2)c1
• InChI: InChI=1S/C25H16ClF8N3OS/c26-16-6-7-19(35-12-16)23(11-14-4-2-1-3-5-14,37-22-36-20(13-39-22)24(30,31)32)15-8-17(27)10-18(9-15)38-25(33,34)21(28)29/h1-10,12-13,21H,11H2,(H,36,37)/t23-/m1/s1
• InChIKey: CEQKVTUACFLLOZ-HSZRJFAPSA-N
• XLogP: 8.18
• TPSA: 47.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.93
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?

The IUPAC name of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 16744599) is N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine.

What is the SMILES notation for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?

The canonical SMILES for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine is Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc(C(F)(F)F)cs2)c2ccc(Cl)cn2)c1.

What is the InChIKey of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?

The InChIKey is CEQKVTUACFLLOZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H16ClF8N3OS/c26-16-6-7-19(35-12-16)23(11-14-4-2-1-3-5-14,37-22-36-20(13-39-22)24(30,31)32)15-8-17(27)10-18(9-15)38-25(33,34)21(28)29/h1-10,12-13,21H,11H2,(H,36,37)/t23-/m1/s1.

What are the key properties of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?

N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 593.93 g/mol, XLogP of 8.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 16744599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).