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]-2-fluoroacetamide

C22H16ClF7N8O2 — CID 142564202

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]-2-fluoroacetamide
SMILESO=C(CF)NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3C(F)(F)F)n2)c1=O)C(F)(F)F
InChIInChI=1S/C22H16ClF7N8O2/c23-13-5-3-12(4-6-13)18-35-37(20(40)36(18)9-15(22(28,29)30)33-17(39)8-24)10-16-32-11-38(34-16)19-14(21(25,26)27)2-1-7-31-19/h1-7,11,15H,8-10H2,(H,33,39)
InChIKeyCQGJLNBFEYBTIR-UHFFFAOYSA-N
MW592.86 g/mol
LogP3.42
Rot. Bonds8

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]-2-fluoroacetamide

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]-2-fluoroacetamide (PubChem CID 142564202) has the molecular formula C22H16ClF7N8O2 and a molecular weight of 592.86 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]-2-fluoroacetamide.

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]-2-fluoroacetamide
PubChem CID142564202
Molecular FormulaC22H16ClF7N8O2
Molecular Weight592.86 g/mol
Exact Mass592.10
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]-2-fluoroacetamide
SMILESO=C(CF)NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3C(F)(F)F)n2)c1=O)C(F)(F)F
InChIInChI=1S/C22H16ClF7N8O2/c23-13-5-3-12(4-6-13)18-35-37(20(40)36(18)9-15(22(28,29)30)33-17(39)8-24)10-16-32-11-38(34-16)19-14(21(25,26)27)2-1-7-31-19/h1-7,11,15H,8-10H2,(H,33,39)
InChIKeyCQGJLNBFEYBTIR-UHFFFAOYSA-N
XLogP3.42
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.86
LogP ≤ 53.42
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]-2-fluoroacetamide 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]-2-fluoroacetamide?
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]-2-fluoroacetamide (CID 142564202) 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]-2-fluoroacetamide.
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]-2-fluoroacetamide?
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]-2-fluoroacetamide is O=C(CF)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]-2-fluoroacetamide?
The InChIKey is CQGJLNBFEYBTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF7N8O2/c23-13-5-3-12(4-6-13)18-35-37(20(40)36(18)9-15(22(28,29)30)33-17(39)8-24)10-16-32-11-38(34-16)19-14(21(25,26)27)2-1-7-31-19/h1-7,11,15H,8-10H2,(H,33,39).
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]-2-fluoroacetamide?
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]-2-fluoroacetamide has a molecular weight of 592.86 g/mol, XLogP of 3.42, 8 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]-2-fluoroacetamide is sourced from PubChem (CID 142564202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).