N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide

C24H18ClF9N8O2 — CID 142564219

IUPACN-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3C(F)(F)F)n2)c1=O)C(F)(F)F
InChIInChI=1S/C24H18ClF9N8O2/c25-14-5-3-13(4-6-14)19-39-41(11-17-36-12-42(38-17)20-15(23(29,30)31)2-1-9-35-20)21(44)40(19)10-16(24(32,33)34)37-18(43)7-8-22(26,27)28/h1-6,9,12,16H,7-8,10-11H2,(H,37,43)
InChIKeyGVTMMJDLFLCNLI-UHFFFAOYSA-N
MW656.90 g/mol
LogP4.80
Rot. Bonds9

About N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide

N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide (PubChem CID 142564219) has the molecular formula C24H18ClF9N8O2 and a molecular weight of 656.90 g/mol. Its IUPAC name is N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide
PubChem CID142564219
Molecular FormulaC24H18ClF9N8O2
Molecular Weight656.90 g/mol
Exact Mass656.11
IUPAC NameN-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3C(F)(F)F)n2)c1=O)C(F)(F)F
InChIInChI=1S/C24H18ClF9N8O2/c25-14-5-3-13(4-6-14)19-39-41(11-17-36-12-42(38-17)20-15(23(29,30)31)2-1-9-35-20)21(44)40(19)10-16(24(32,33)34)37-18(43)7-8-22(26,27)28/h1-6,9,12,16H,7-8,10-11H2,(H,37,43)
InChIKeyGVTMMJDLFLCNLI-UHFFFAOYSA-N
XLogP4.80
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.90
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide (CID 142564219) is N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide is O=C(CCC(F)(F)F)NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3C(F)(F)F)n2)c1=O)C(F)(F)F.
What is the InChIKey of N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide?
The InChIKey is GVTMMJDLFLCNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF9N8O2/c25-14-5-3-13(4-6-14)19-39-41(11-17-36-12-42(38-17)20-15(23(29,30)31)2-1-9-35-20)21(44)40(19)10-16(24(32,33)34)37-18(43)7-8-22(26,27)28/h1-6,9,12,16H,7-8,10-11H2,(H,37,43).
What are the key properties of N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide?
N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide has a molecular weight of 656.90 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 142564219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).