N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-[4-(1,1,2-trifluoroethyl)phenyl]propan-2-yl]-2-methoxyacetamide

C27H25F4N3O3 — CID 69018606

About N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-[4-(1,1,2-trifluoroethyl)phenyl]propan-2-yl]-2-methoxyacetamide

N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-[4-(1,1,2-trifluoroethyl)phenyl]propan-2-yl]-2-methoxyacetamide (PubChem CID 69018606) has the molecular formula C27H25F4N3O3 and a molecular weight of 515.51 g/mol. Its IUPAC name is N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-[4-(1,1,2-trifluoroethyl)phenyl]propan-2-yl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-[4-(1,1,2-trifluoroethyl)phenyl]propan-2-yl]-2-methoxyacetamide
• PubChem CID: 69018606
• Molecular Formula: C27H25F4N3O3
• Molecular Weight: 515.51 g/mol
• Exact Mass: 515.18
• IUPAC Name: N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-[4-(1,1,2-trifluoroethyl)phenyl]propan-2-yl]-2-methoxyacetamide
• SMILES: COCC(=O)N[C@@H](C)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc(C(F)(F)CF)cc1
• InChI: InChI=1S/C27H25F4N3O3/c1-17(33-25(35)15-36-2)26(18-3-5-20(6-4-18)27(30,31)16-28)37-23-11-12-24-19(13-23)14-32-34(24)22-9-7-21(29)8-10-22/h3-14,17,26H,15-16H2,1-2H3,(H,33,35)/t17-,26-/m0/s1
• InChIKey: QPJYRKKHPBDYKZ-QLXKLKPCSA-N
• XLogP: 5.50
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.51
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-[4-(1,1,2-trifluoroethyl)phenyl]propan-2-yl]-2-methoxyacetamide?

The IUPAC name of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-[4-(1,1,2-trifluoroethyl)phenyl]propan-2-yl]-2-methoxyacetamide (CID 69018606) is N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-[4-(1,1,2-trifluoroethyl)phenyl]propan-2-yl]-2-methoxyacetamide.

What is the SMILES notation for N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-[4-(1,1,2-trifluoroethyl)phenyl]propan-2-yl]-2-methoxyacetamide?

The canonical SMILES for N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-[4-(1,1,2-trifluoroethyl)phenyl]propan-2-yl]-2-methoxyacetamide is COCC(=O)N[C@@H](C)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc(C(F)(F)CF)cc1.

What is the InChIKey of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-[4-(1,1,2-trifluoroethyl)phenyl]propan-2-yl]-2-methoxyacetamide?

The InChIKey is QPJYRKKHPBDYKZ-QLXKLKPCSA-N. The full InChI is InChI=1S/C27H25F4N3O3/c1-17(33-25(35)15-36-2)26(18-3-5-20(6-4-18)27(30,31)16-28)37-23-11-12-24-19(13-23)14-32-34(24)22-9-7-21(29)8-10-22/h3-14,17,26H,15-16H2,1-2H3,(H,33,35)/t17-,26-/m0/s1.

What are the key properties of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-[4-(1,1,2-trifluoroethyl)phenyl]propan-2-yl]-2-methoxyacetamide?

N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-[4-(1,1,2-trifluoroethyl)phenyl]propan-2-yl]-2-methoxyacetamide has a molecular weight of 515.51 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-[4-(1,1,2-trifluoroethyl)phenyl]propan-2-yl]-2-methoxyacetamide is sourced from PubChem (CID 69018606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).