2,2-dichloro-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide

C21H19Cl2F3N4O2 — CID 1026744

IUPAC2,2-dichloro-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
SMILESCC(C)COc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)C(Cl)Cl)cc2)n1
InChIInChI=1S/C21H19Cl2F3N4O2/c1-12(2)11-32-20-28-18(13-3-5-14(6-4-13)21(24,25)26)30(29-20)16-9-7-15(8-10-16)27-19(31)17(22)23/h3-10,12,17H,11H2,1-2H3,(H,27,31)
InChIKeyKHAOPMRAZQZNJI-UHFFFAOYSA-N
MW487.31 g/mol
LogP5.73
Rot. Bonds7

About 2,2-dichloro-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide

2,2-dichloro-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide (PubChem CID 1026744) has the molecular formula C21H19Cl2F3N4O2 and a molecular weight of 487.31 g/mol. Its IUPAC name is 2,2-dichloro-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
PubChem CID1026744
Molecular FormulaC21H19Cl2F3N4O2
Molecular Weight487.31 g/mol
Exact Mass486.08
IUPAC Name2,2-dichloro-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
SMILESCC(C)COc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)C(Cl)Cl)cc2)n1
InChIInChI=1S/C21H19Cl2F3N4O2/c1-12(2)11-32-20-28-18(13-3-5-14(6-4-13)21(24,25)26)30(29-20)16-9-7-15(8-10-16)27-19(31)17(22)23/h3-10,12,17H,11H2,1-2H3,(H,27,31)
InChIKeyKHAOPMRAZQZNJI-UHFFFAOYSA-N
XLogP5.73
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.31
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclopropanecarboxamide
CID 1026750
1-(3-methoxyphenyl)-3-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]urea
CID 42777459
4-methyl-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide
CID 42777252
N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-4-phenylbenzamide
CID 42665287
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 1029434
4-chloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]butanamide
CID 3674172
3-chloro-N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide
CID 4305072
N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide
CID 42777246
N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42809982
(2S)-2-chloro-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]propanamide
CID 1029331
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloropropanamide
CID 42778478
(2S)-1-[4-[3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol
CID 93176994

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide?
The IUPAC name of 2,2-dichloro-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide (CID 1026744) is 2,2-dichloro-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide is CC(C)COc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)C(Cl)Cl)cc2)n1.
What is the InChIKey of 2,2-dichloro-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide?
The InChIKey is KHAOPMRAZQZNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N4O2/c1-12(2)11-32-20-28-18(13-3-5-14(6-4-13)21(24,25)26)30(29-20)16-9-7-15(8-10-16)27-19(31)17(22)23/h3-10,12,17H,11H2,1-2H3,(H,27,31).
What are the key properties of 2,2-dichloro-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide?
2,2-dichloro-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide has a molecular weight of 487.31 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide is sourced from PubChem (CID 1026744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).