N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide

C29H17ClF8N2O3 — CID 58920448

About N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide

N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 58920448) has the molecular formula C29H17ClF8N2O3 and a molecular weight of 628.90 g/mol. Its IUPAC name is N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
• PubChem CID: 58920448
• Molecular Formula: C29H17ClF8N2O3
• Molecular Weight: 628.90 g/mol
• Exact Mass: 628.08
• IUPAC Name: N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
• SMILES: O=C(N[C@](Cc1ccccc1)(c1ccc2c(c1)C(F)(F)OC(F)(F)O2)c1ccc(Cl)cn1)c1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C29H17ClF8N2O3/c30-19-8-11-24(39-15-19)26(14-16-4-2-1-3-5-16,40-25(41)17-6-9-22(31)20(12-17)27(32,33)34)18-7-10-23-21(13-18)28(35,36)43-29(37,38)42-23/h1-13,15H,14H2,(H,40,41)/t26-/m1/s1
• InChIKey: CLBXLWVXCFXXEL-AREMUKBSSA-N
• XLogP: 7.82
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.90
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 58920448) is N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide is O=C(N[C@](Cc1ccccc1)(c1ccc2c(c1)C(F)(F)OC(F)(F)O2)c1ccc(Cl)cn1)c1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The InChIKey is CLBXLWVXCFXXEL-AREMUKBSSA-N. The full InChI is InChI=1S/C29H17ClF8N2O3/c30-19-8-11-24(39-15-19)26(14-16-4-2-1-3-5-16,40-25(41)17-6-9-22(31)20(12-17)27(32,33)34)18-7-10-23-21(13-18)28(35,36)43-29(37,38)42-23/h1-13,15H,14H2,(H,40,41)/t26-/m1/s1.

What are the key properties of N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 628.90 g/mol, XLogP of 7.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58920448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).