N-tert-butyl-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]acetamide

C20H22F3N7O — CID 118324632

IUPACN-tert-butyl-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]acetamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cn(CC(=O)NC(C)(C)C)nn2)c1
InChIInChI=1S/C20H22F3N7O/c1-12-7-13(15-10-30(29-28-15)11-17(31)27-19(2,3)4)9-14(8-12)25-18-24-6-5-16(26-18)20(21,22)23/h5-10H,11H2,1-4H3,(H,27,31)(H,24,25,26)
InChIKeyMXYUQWQATDAYOH-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.72
Rot. Bonds5

About N-tert-butyl-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]acetamide

N-tert-butyl-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]acetamide (PubChem CID 118324632) has the molecular formula C20H22F3N7O and a molecular weight of 433.44 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]acetamide
PubChem CID118324632
Molecular FormulaC20H22F3N7O
Molecular Weight433.44 g/mol
Exact Mass433.18
IUPAC NameN-tert-butyl-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]acetamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cn(CC(=O)NC(C)(C)C)nn2)c1
InChIInChI=1S/C20H22F3N7O/c1-12-7-13(15-10-30(29-28-15)11-17(31)27-19(2,3)4)9-14(8-12)25-18-24-6-5-16(26-18)20(21,22)23/h5-10H,11H2,1-4H3,(H,27,31)(H,24,25,26)
InChIKeyMXYUQWQATDAYOH-UHFFFAOYSA-N
XLogP3.72
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-methyl-5-[1-(2-methylsulfonylethyl)triazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118324699
1-(3,5-dimethylmorpholin-4-yl)-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]ethanone
CID 118324470
(3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]butanenitrile
CID 118324659
4-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]benzoic acid
CID 118126839
2-hydroxy-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
CID 118208860
N-(3-methyl-5-pyrimidin-2-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 72709145
N-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118208929
[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methylurea
CID 135221265
3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanamide
CID 118093003
2-hydroxy-N-(2-hydroxyethyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
CID 123679518
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxylic acid
CID 58456297
2-hydroxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307592

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]acetamide (CID 118324632) is N-tert-butyl-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]acetamide is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cn(CC(=O)NC(C)(C)C)nn2)c1.
What is the InChIKey of N-tert-butyl-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]acetamide?
The InChIKey is MXYUQWQATDAYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O/c1-12-7-13(15-10-30(29-28-15)11-17(31)27-19(2,3)4)9-14(8-12)25-18-24-6-5-16(26-18)20(21,22)23/h5-10H,11H2,1-4H3,(H,27,31)(H,24,25,26).
What are the key properties of N-tert-butyl-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]acetamide?
N-tert-butyl-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]acetamide has a molecular weight of 433.44 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]acetamide is sourced from PubChem (CID 118324632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).