3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]propanamide

C23H23ClF3N7O3 — CID 171067391

IUPAC3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]propanamide
SMILESO=C(CCOCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)Nc1cc(-n2cnnc2)cc2[nH]ncc12
InChIInChI=1S/C23H23ClF3N7O3/c24-18-8-15(2-3-21(18)37-23(25,26)27)11-28-5-1-6-36-7-4-22(35)32-19-9-16(34-13-30-31-14-34)10-20-17(19)12-29-33-20/h2-3,8-10,12-14,28H,1,4-7,11H2,(H,29,33)(H,32,35)
InChIKeyROBJFEAAJQYIPG-UHFFFAOYSA-N
MW537.93 g/mol
LogP4.22
Rot. Bonds12

About 3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]propanamide

3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]propanamide (PubChem CID 171067391) has the molecular formula C23H23ClF3N7O3 and a molecular weight of 537.93 g/mol. Its IUPAC name is 3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]propanamide
PubChem CID171067391
Molecular FormulaC23H23ClF3N7O3
Molecular Weight537.93 g/mol
Exact Mass537.15
IUPAC Name3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]propanamide
SMILESO=C(CCOCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)Nc1cc(-n2cnnc2)cc2[nH]ncc12
InChIInChI=1S/C23H23ClF3N7O3/c24-18-8-15(2-3-21(18)37-23(25,26)27)11-28-5-1-6-36-7-4-22(35)32-19-9-16(34-13-30-31-14-34)10-20-17(19)12-29-33-20/h2-3,8-10,12-14,28H,1,4-7,11H2,(H,29,33)(H,32,35)
InChIKeyROBJFEAAJQYIPG-UHFFFAOYSA-N
XLogP4.22
TPSA118.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.93
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]propanamide?
The IUPAC name of 3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]propanamide (CID 171067391) is 3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]propanamide?
The canonical SMILES for 3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]propanamide is O=C(CCOCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)Nc1cc(-n2cnnc2)cc2[nH]ncc12.
What is the InChIKey of 3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]propanamide?
The InChIKey is ROBJFEAAJQYIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N7O3/c24-18-8-15(2-3-21(18)37-23(25,26)27)11-28-5-1-6-36-7-4-22(35)32-19-9-16(34-13-30-31-14-34)10-20-17(19)12-29-33-20/h2-3,8-10,12-14,28H,1,4-7,11H2,(H,29,33)(H,32,35).
What are the key properties of 3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]propanamide?
3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]propanamide has a molecular weight of 537.93 g/mol, XLogP of 4.22, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]propanamide is sourced from PubChem (CID 171067391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).