N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-hydroxyacetamide

C25H23F4N3O3 — CID 143701126

About N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-hydroxyacetamide

N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-hydroxyacetamide (PubChem CID 143701126) has the molecular formula C25H23F4N3O3 and a molecular weight of 489.47 g/mol. Its IUPAC name is N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-hydroxyacetamide
• PubChem CID: 143701126
• Molecular Formula: C25H23F4N3O3
• Molecular Weight: 489.47 g/mol
• Exact Mass: 489.17
• IUPAC Name: N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-hydroxyacetamide
• SMILES: C[C@H](NC(=O)CO)[C@H](Oc1ccc2c(cnn2C2C=CC(F)=CC2)c1)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H23F4N3O3/c1-15(31-23(34)14-33)24(16-2-4-18(5-3-16)25(27,28)29)35-21-10-11-22-17(12-21)13-30-32(22)20-8-6-19(26)7-9-20/h2-8,10-13,15,20,24,33H,9,14H2,1H3,(H,31,34)/t15-,20?,24-/m0/s1
• InChIKey: HKQHUQVHGTTZNO-QLODVIIJSA-N
• XLogP: 5.03
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.47
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-hydroxyacetamide?

The IUPAC name of N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-hydroxyacetamide (CID 143701126) is N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-hydroxyacetamide.

What is the SMILES notation for N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-hydroxyacetamide?

The canonical SMILES for N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-hydroxyacetamide is C[C@H](NC(=O)CO)[C@H](Oc1ccc2c(cnn2C2C=CC(F)=CC2)c1)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-hydroxyacetamide?

The InChIKey is HKQHUQVHGTTZNO-QLODVIIJSA-N. The full InChI is InChI=1S/C25H23F4N3O3/c1-15(31-23(34)14-33)24(16-2-4-18(5-3-16)25(27,28)29)35-21-10-11-22-17(12-21)13-30-32(22)20-8-6-19(26)7-9-20/h2-8,10-13,15,20,24,33H,9,14H2,1H3,(H,31,34)/t15-,20?,24-/m0/s1.

What are the key properties of N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-hydroxyacetamide?

N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-hydroxyacetamide has a molecular weight of 489.47 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 143701126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).