N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide

C30H22ClF7N2O2 — CID 58920271

About N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide

N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide (PubChem CID 58920271) has the molecular formula C30H22ClF7N2O2 and a molecular weight of 610.96 g/mol. Its IUPAC name is N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide
• PubChem CID: 58920271
• Molecular Formula: C30H22ClF7N2O2
• Molecular Weight: 610.96 g/mol
• Exact Mass: 610.13
• IUPAC Name: N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide
• SMILES: CC(F)(F)c1cc(C(=O)N[C@](Cc2ccccc2)(c2ccc(Cl)cn2)c2ccccc2OC(F)(F)C(F)F)ccc1F
• InChI: InChI=1S/C30H22ClF7N2O2/c1-28(35,36)22-15-19(11-13-23(22)32)26(41)40-29(16-18-7-3-2-4-8-18,25-14-12-20(31)17-39-25)21-9-5-6-10-24(21)42-30(37,38)27(33)34/h2-15,17,27H,16H2,1H3,(H,40,41)/t29-/m0/s1
• InChIKey: HZRYWIVKWTWOSW-LJAQVGFWSA-N
• XLogP: 8.14
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.96
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide?

The IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide (CID 58920271) is N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide.

What is the SMILES notation for N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide?

The canonical SMILES for N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide is CC(F)(F)c1cc(C(=O)N[C@](Cc2ccccc2)(c2ccc(Cl)cn2)c2ccccc2OC(F)(F)C(F)F)ccc1F.

What is the InChIKey of N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide?

The InChIKey is HZRYWIVKWTWOSW-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H22ClF7N2O2/c1-28(35,36)22-15-19(11-13-23(22)32)26(41)40-29(16-18-7-3-2-4-8-18,25-14-12-20(31)17-39-25)21-9-5-6-10-24(21)42-30(37,38)27(33)34/h2-15,17,27H,16H2,1H3,(H,40,41)/t29-/m0/s1.

What are the key properties of N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide?

N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide has a molecular weight of 610.96 g/mol, XLogP of 8.14, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide is sourced from PubChem (CID 58920271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).