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

C22H20ClF3N4O2 — CID 58012033

IUPAC2-[3-(4-chlorophenyl)-4-(cyclopropylmethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)n(CC2CC2)c1=O)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C22H20ClF3N4O2/c23-17-9-7-15(8-10-17)20-28-30(21(32)29(20)12-14-5-6-14)13-19(31)27-11-16-3-1-2-4-18(16)22(24,25)26/h1-4,7-10,14H,5-6,11-13H2,(H,27,31)
InChIKeyDIJPYYWIMHIMPR-UHFFFAOYSA-N
MW464.88 g/mol
LogP4.11
Rot. Bonds7

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

2-[3-(4-chlorophenyl)-4-(cyclopropylmethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 58012033) has the molecular formula C22H20ClF3N4O2 and a molecular weight of 464.88 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-(cyclopropylmethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-(cyclopropylmethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID58012033
Molecular FormulaC22H20ClF3N4O2
Molecular Weight464.88 g/mol
Exact Mass464.12
IUPAC Name2-[3-(4-chlorophenyl)-4-(cyclopropylmethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)n(CC2CC2)c1=O)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C22H20ClF3N4O2/c23-17-9-7-15(8-10-17)20-28-30(21(32)29(20)12-14-5-6-14)13-19(31)27-11-16-3-1-2-4-18(16)22(24,25)26/h1-4,7-10,14H,5-6,11-13H2,(H,27,31)
InChIKeyDIJPYYWIMHIMPR-UHFFFAOYSA-N
XLogP4.11
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.88
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-(cyclopropylmethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-(cyclopropylmethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide (CID 58012033) is 2-[3-(4-chlorophenyl)-4-(cyclopropylmethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-(cyclopropylmethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-(cyclopropylmethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2)n(CC2CC2)c1=O)NCc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-(cyclopropylmethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is DIJPYYWIMHIMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O2/c23-17-9-7-15(8-10-17)20-28-30(21(32)29(20)12-14-5-6-14)13-19(31)27-11-16-3-1-2-4-18(16)22(24,25)26/h1-4,7-10,14H,5-6,11-13H2,(H,27,31).
What are the key properties of 2-[3-(4-chlorophenyl)-4-(cyclopropylmethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
2-[3-(4-chlorophenyl)-4-(cyclopropylmethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 464.88 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-(cyclopropylmethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 58012033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).