N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide

C21H18F6N4O3 — CID 121078614

IUPACN-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2nn(CCNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=O)n2C)cc1
InChIInChI=1S/C21H18F6N4O3/c1-30-17(12-3-5-16(34-2)6-4-12)29-31(19(30)33)8-7-28-18(32)13-9-14(20(22,23)24)11-15(10-13)21(25,26)27/h3-6,9-11H,7-8H2,1-2H3,(H,28,32)
InChIKeyDRMRPFOLXCXERJ-UHFFFAOYSA-N
MW488.39 g/mol
LogP3.72
Rot. Bonds6

About N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide

N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 121078614) has the molecular formula C21H18F6N4O3 and a molecular weight of 488.39 g/mol. Its IUPAC name is N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID121078614
Molecular FormulaC21H18F6N4O3
Molecular Weight488.39 g/mol
Exact Mass488.13
IUPAC NameN-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2nn(CCNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=O)n2C)cc1
InChIInChI=1S/C21H18F6N4O3/c1-30-17(12-3-5-16(34-2)6-4-12)29-31(19(30)33)8-7-28-18(32)13-9-14(20(22,23)24)11-15(10-13)21(25,26)27/h3-6,9-11H,7-8H2,1-2H3,(H,28,32)
InChIKeyDRMRPFOLXCXERJ-UHFFFAOYSA-N
XLogP3.72
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-difluoro-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide
CID 121078621
2-(4-fluorophenyl)-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]acetamide
CID 121078641
N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]pentanamide
CID 121078640
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 18569648
1-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 121078039
N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 90515891
(E)-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-phenylprop-2-enamide
CID 121078617
4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]benzamide
CID 121078838
1-(4-methoxyphenyl)-N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 121078859
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-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,5-dimethylbenzenesulfonamide
CID 121077844

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 121078614) is N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is COc1ccc(-c2nn(CCNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=O)n2C)cc1.
What is the InChIKey of N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is DRMRPFOLXCXERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N4O3/c1-30-17(12-3-5-16(34-2)6-4-12)29-31(19(30)33)8-7-28-18(32)13-9-14(20(22,23)24)11-15(10-13)21(25,26)27/h3-6,9-11H,7-8H2,1-2H3,(H,28,32).
What are the key properties of N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 488.39 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 121078614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).