2-[3-(4-chlorophenyl)-4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide

C22H19ClF3N5O2 — CID 58011872

IUPAC2-[3-(4-chlorophenyl)-4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
SMILESCC(C)(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CC#N)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H19ClF3N5O2/c1-21(2,15-4-3-5-16(12-15)22(24,25)26)28-18(32)13-31-20(33)30(11-10-27)19(29-31)14-6-8-17(23)9-7-14/h3-9,12H,11,13H2,1-2H3,(H,28,32)
InChIKeyIPHZUUJCMHNBSK-UHFFFAOYSA-N
MW477.87 g/mol
LogP3.96
Rot. Bonds6

About 2-[3-(4-chlorophenyl)-4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide

2-[3-(4-chlorophenyl)-4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide (PubChem CID 58011872) has the molecular formula C22H19ClF3N5O2 and a molecular weight of 477.87 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
PubChem CID58011872
Molecular FormulaC22H19ClF3N5O2
Molecular Weight477.87 g/mol
Exact Mass477.12
IUPAC Name2-[3-(4-chlorophenyl)-4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
SMILESCC(C)(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CC#N)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H19ClF3N5O2/c1-21(2,15-4-3-5-16(12-15)22(24,25)26)28-18(32)13-31-20(33)30(11-10-27)19(29-31)14-6-8-17(23)9-7-14/h3-9,12H,11,13H2,1-2H3,(H,28,32)
InChIKeyIPHZUUJCMHNBSK-UHFFFAOYSA-N
XLogP3.96
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.87
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 58012186
2-[3-(4-chlorophenyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 58012255
2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxoethyl)-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 58011768
(Z)-3-[3-(4-chlorophenyl)-5-oxo-1-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-4-yl]prop-2-enoic acid
CID 58012261
2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]-N-[2-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-yl]acetamide
CID 150498227
2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 75244167
[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] carbamate
CID 59536844
methyl 2-[[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]-2-methylpropanoate
CID 56932613
2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]acetamide
CID 58012049
2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 59536768
2-[3-(4-chlorophenyl)-5-oxo-1-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide
CID 58012006
N-[1-(3-aminooxiran-2-yl)-1-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide
CID 162587790

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide (CID 58011872) is 2-[3-(4-chlorophenyl)-4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide is CC(C)(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CC#N)c1=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
The InChIKey is IPHZUUJCMHNBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O2/c1-21(2,15-4-3-5-16(12-15)22(24,25)26)28-18(32)13-31-20(33)30(11-10-27)19(29-31)14-6-8-17(23)9-7-14/h3-9,12H,11,13H2,1-2H3,(H,28,32).
What are the key properties of 2-[3-(4-chlorophenyl)-4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
2-[3-(4-chlorophenyl)-4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide has a molecular weight of 477.87 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 58011872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).