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

C30H23ClF6N2O2 — CID 58920129

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

N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide (PubChem CID 58920129) has the molecular formula C30H23ClF6N2O2 and a molecular weight of 592.97 g/mol. Its IUPAC name is N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide
• PubChem CID: 58920129
• Molecular Formula: C30H23ClF6N2O2
• Molecular Weight: 592.97 g/mol
• Exact Mass: 592.14
• IUPAC Name: N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide
• SMILES: CC(F)(F)c1cc(C(=O)N[C@](Cc2ccccc2)(c2cccc(OCC(F)(F)F)c2)c2ccc(Cl)cn2)ccc1F
• InChI: InChI=1S/C30H23ClF6N2O2/c1-28(33,34)24-14-20(10-12-25(24)32)27(40)39-29(16-19-6-3-2-4-7-19,26-13-11-22(31)17-38-26)21-8-5-9-23(15-21)41-18-30(35,36)37/h2-15,17H,16,18H2,1H3,(H,39,40)/t29-/m1/s1
• InChIKey: ABQNTFLCAVERFV-GDLZYMKVSA-N
• XLogP: 7.84
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.97
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide (CID 58920129) is N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide.

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

The canonical SMILES for N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide is CC(F)(F)c1cc(C(=O)N[C@](Cc2ccccc2)(c2cccc(OCC(F)(F)F)c2)c2ccc(Cl)cn2)ccc1F.

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

The InChIKey is ABQNTFLCAVERFV-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H23ClF6N2O2/c1-28(33,34)24-14-20(10-12-25(24)32)27(40)39-29(16-19-6-3-2-4-7-19,26-13-11-22(31)17-38-26)21-8-5-9-23(15-21)41-18-30(35,36)37/h2-15,17H,16,18H2,1H3,(H,39,40)/t29-/m1/s1.

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

N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide has a molecular weight of 592.97 g/mol, XLogP of 7.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide is sourced from PubChem (CID 58920129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).