(4-methoxyphenyl)methyl-methyl-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]azanium

C20H21F3N5O2+ — CID 8761281

IUPAC(4-methoxyphenyl)methyl-methyl-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]azanium
SMILESCOc1ccc(C[NH+](C)CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1
InChIInChI=1S/C20H20F3N5O2/c1-27(10-14-3-6-16(30-2)7-4-14)11-19(29)26-17-9-15(20(21,22)23)5-8-18(17)28-13-24-12-25-28/h3-9,12-13H,10-11H2,1-2H3,(H,26,29)/p+1
InChIKeyXFUDBUPBMDKKFU-UHFFFAOYSA-O
MW420.42 g/mol
LogP1.95
Rot. Bonds7

About (4-methoxyphenyl)methyl-methyl-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]azanium

(4-methoxyphenyl)methyl-methyl-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]azanium (PubChem CID 8761281) has the molecular formula C20H21F3N5O2+ and a molecular weight of 420.42 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl-methyl-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]azanium.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl-methyl-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]azanium
PubChem CID8761281
Molecular FormulaC20H21F3N5O2+
Molecular Weight420.42 g/mol
Exact Mass420.16
IUPAC Name(4-methoxyphenyl)methyl-methyl-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]azanium
SMILESCOc1ccc(C[NH+](C)CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1
InChIInChI=1S/C20H20F3N5O2/c1-27(10-14-3-6-16(30-2)7-4-14)11-19(29)26-17-9-15(20(21,22)23)5-8-18(17)28-13-24-12-25-28/h3-9,12-13H,10-11H2,1-2H3,(H,26,29)/p+1
InChIKeyXFUDBUPBMDKKFU-UHFFFAOYSA-O
XLogP1.95
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 46802191
[2-(2,4-dimethoxyanilino)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 9221659
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]butanamide
CID 24618014
[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 6-methoxy-1H-indole-2-carboxylate
CID 34565910
2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 34980681
N-methyl-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 8772270
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-methyl-(naphthalen-2-ylmethyl)azanium
CID 9116086
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 34673257
2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 34967526
N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]acetamide
CID 99800755
2-(2-chloro-5-methylphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8934525
2-(azocan-1-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8583671

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl-methyl-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]azanium?
The IUPAC name of (4-methoxyphenyl)methyl-methyl-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]azanium (CID 8761281) is (4-methoxyphenyl)methyl-methyl-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]azanium.
What is the SMILES notation for (4-methoxyphenyl)methyl-methyl-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]azanium?
The canonical SMILES for (4-methoxyphenyl)methyl-methyl-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]azanium is COc1ccc(C[NH+](C)CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl-methyl-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]azanium?
The InChIKey is XFUDBUPBMDKKFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20F3N5O2/c1-27(10-14-3-6-16(30-2)7-4-14)11-19(29)26-17-9-15(20(21,22)23)5-8-18(17)28-13-24-12-25-28/h3-9,12-13H,10-11H2,1-2H3,(H,26,29)/p+1.
What are the key properties of (4-methoxyphenyl)methyl-methyl-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]azanium?
(4-methoxyphenyl)methyl-methyl-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]azanium has a molecular weight of 420.42 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl-methyl-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]azanium is sourced from PubChem (CID 8761281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).