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

C22H20ClF3N4O2 — CID 121078873

IUPAC2-(4-chlorophenyl)-N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)NCCn1nc(-c2cccc(C(F)(F)F)c2)n(C2CC2)c1=O
InChIInChI=1S/C22H20ClF3N4O2/c23-17-6-4-14(5-7-17)12-19(31)27-10-11-29-21(32)30(18-8-9-18)20(28-29)15-2-1-3-16(13-15)22(24,25)26/h1-7,13,18H,8-12H2,(H,27,31)
InChIKeyTUCJEQUJIXUCPB-UHFFFAOYSA-N
MW464.88 g/mol
LogP4.08
Rot. Bonds7

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

2-(4-chlorophenyl)-N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]acetamide (PubChem CID 121078873) has the molecular formula C22H20ClF3N4O2 and a molecular weight of 464.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]acetamide
PubChem CID121078873
Molecular FormulaC22H20ClF3N4O2
Molecular Weight464.88 g/mol
Exact Mass464.12
IUPAC Name2-(4-chlorophenyl)-N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)NCCn1nc(-c2cccc(C(F)(F)F)c2)n(C2CC2)c1=O
InChIInChI=1S/C22H20ClF3N4O2/c23-17-6-4-14(5-7-17)12-19(31)27-10-11-29-21(32)30(18-8-9-18)20(28-29)15-2-1-3-16(13-15)22(24,25)26/h1-7,13,18H,8-12H2,(H,27,31)
InChIKeyTUCJEQUJIXUCPB-UHFFFAOYSA-N
XLogP4.08
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 ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]acetamide
CID 121078786
N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-3,3-dimethylbutanamide
CID 121078875
N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-2,2-dimethylpropanamide
CID 121078899
1-(2-chlorophenyl)-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea
CID 121078224
1-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-3-(4-methylphenyl)urea
CID 121078218
N-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(4-fluorophenyl)acetamide
CID 121078381
1-benzhydryl-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea
CID 121078204
2-(4-chlorophenyl)-N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]acetamide
CID 121116241
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 121116463
N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]propanamide
CID 121078806
1-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 121078280
N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,6-difluorobenzamide
CID 121078571

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]acetamide (CID 121078873) is 2-(4-chlorophenyl)-N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]acetamide is O=C(Cc1ccc(Cl)cc1)NCCn1nc(-c2cccc(C(F)(F)F)c2)n(C2CC2)c1=O.
What is the InChIKey of 2-(4-chlorophenyl)-N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]acetamide?
The InChIKey is TUCJEQUJIXUCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O2/c23-17-6-4-14(5-7-17)12-19(31)27-10-11-29-21(32)30(18-8-9-18)20(28-29)15-2-1-3-16(13-15)22(24,25)26/h1-7,13,18H,8-12H2,(H,27,31).
What are the key properties of 2-(4-chlorophenyl)-N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]acetamide?
2-(4-chlorophenyl)-N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]acetamide has a molecular weight of 464.88 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]acetamide is sourced from PubChem (CID 121078873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).