3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide

C23H24ClF3N8O2 — CID 171067486

IUPAC3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide
SMILESO=C(CCNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCNc1cc(-n2ccnn2)cc2[nH]ncc12
InChIInChI=1S/C23H24ClF3N8O2/c24-18-10-15(2-3-21(18)37-23(25,26)27)13-28-7-4-22(36)30-6-1-5-29-19-11-16(35-9-8-31-34-35)12-20-17(19)14-32-33-20/h2-3,8-12,14,28-29H,1,4-7,13H2,(H,30,36)(H,32,33)
InChIKeyCYDKYALLDBGCFQ-UHFFFAOYSA-N
MW536.95 g/mol
LogP3.79
Rot. Bonds12

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

3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide (PubChem CID 171067486) has the molecular formula C23H24ClF3N8O2 and a molecular weight of 536.95 g/mol. Its IUPAC name is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide.

Molecular Properties

Compound Name3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide
PubChem CID171067486
Molecular FormulaC23H24ClF3N8O2
Molecular Weight536.95 g/mol
Exact Mass536.17
IUPAC Name3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide
SMILESO=C(CCNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCNc1cc(-n2ccnn2)cc2[nH]ncc12
InChIInChI=1S/C23H24ClF3N8O2/c24-18-10-15(2-3-21(18)37-23(25,26)27)13-28-7-4-22(36)30-6-1-5-29-19-11-16(35-9-8-31-34-35)12-20-17(19)14-32-33-20/h2-3,8-12,14,28-29H,1,4-7,13H2,(H,30,36)(H,32,33)
InChIKeyCYDKYALLDBGCFQ-UHFFFAOYSA-N
XLogP3.79
TPSA121.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.95
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[3-(methylamino)-6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide
CID 171067568
3-[(3-cyano-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide
CID 171067366
3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[(6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide
CID 171067732
5-[[4-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethylamino]-4-oxobutyl]amino]benzo[c][2,6]naphthyridine-8-carboxamide
CID 171066189
5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butanoylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
CID 171066369
3-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-N-(pyridin-3-ylmethyl)propanamide
CID 119127097
3-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]propanamide
CID 171066441
2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethanol
CID 171065908
2-chloro-N-[[4-(triazol-1-yl)phenyl]methyl]acetamide
CID 167865653
5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide
CID 164915294
6-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 171066026
N-propyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 61059305

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide?
The IUPAC name of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide (CID 171067486) is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide.
What is the SMILES notation for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide?
The canonical SMILES for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide is O=C(CCNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCNc1cc(-n2ccnn2)cc2[nH]ncc12.
What is the InChIKey of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide?
The InChIKey is CYDKYALLDBGCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N8O2/c24-18-10-15(2-3-21(18)37-23(25,26)27)13-28-7-4-22(36)30-6-1-5-29-19-11-16(35-9-8-31-34-35)12-20-17(19)14-32-33-20/h2-3,8-12,14,28-29H,1,4-7,13H2,(H,30,36)(H,32,33).
What are the key properties of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide?
3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide has a molecular weight of 536.95 g/mol, XLogP of 3.79, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide is sourced from PubChem (CID 171067486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).