N-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide

C22H22F3N7O — CID 123680459

IUPACN-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(N)cc(C(F)(F)F)c2)cc1N1CC(c2cnn(C)c2C)N=N1
InChIInChI=1S/C22H22F3N7O/c1-12-4-5-14(21(33)28-17-8-15(22(23,24)25)7-16(26)9-17)6-20(12)32-11-19(29-30-32)18-10-27-31(3)13(18)2/h4-10,19H,11,26H2,1-3H3,(H,28,33)
InChIKeySKXVBXOHOLKKDS-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.82
Rot. Bonds4

About N-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide

N-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide (PubChem CID 123680459) has the molecular formula C22H22F3N7O and a molecular weight of 457.46 g/mol. Its IUPAC name is N-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide
PubChem CID123680459
Molecular FormulaC22H22F3N7O
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC NameN-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(N)cc(C(F)(F)F)c2)cc1N1CC(c2cnn(C)c2C)N=N1
InChIInChI=1S/C22H22F3N7O/c1-12-4-5-14(21(33)28-17-8-15(22(23,24)25)7-16(26)9-17)6-20(12)32-11-19(29-30-32)18-10-27-31(3)13(18)2/h4-10,19H,11,26H2,1-3H3,(H,28,33)
InChIKeySKXVBXOHOLKKDS-UHFFFAOYSA-N
XLogP4.82
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(3-hydroxypyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58366898
3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 71035093
3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 162600479
N-[3-[4-(dimethylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366897
N-[3-(2-cyclopentylethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366325
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 25169561
N-[3-[(cyclopentylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide
CID 162544616
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]benzamide
CID 58366825
N-[3-(2-aminopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
CID 71035100
N-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58367067
N-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-3-methylbenzamide
CID 59263648
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(6-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide
CID 90704219

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide (CID 123680459) is N-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(N)cc(C(F)(F)F)c2)cc1N1CC(c2cnn(C)c2C)N=N1.
What is the InChIKey of N-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide?
The InChIKey is SKXVBXOHOLKKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O/c1-12-4-5-14(21(33)28-17-8-15(22(23,24)25)7-16(26)9-17)6-20(12)32-11-19(29-30-32)18-10-27-31(3)13(18)2/h4-10,19H,11,26H2,1-3H3,(H,28,33).
What are the key properties of N-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide?
N-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide has a molecular weight of 457.46 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 123680459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).