N-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

C26H29F3N8O — CID 25170585

IUPACN-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(NCCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C26H29F3N8O/c1-16-6-7-18(10-24(16)37-15-23(33-34-37)22-14-31-36(5)17(22)2)25(38)32-21-12-19(26(27,28)29)11-20(13-21)30-8-9-35(3)4/h6-7,10-15,30H,8-9H2,1-5H3,(H,32,38)
InChIKeyLXQINKBKEGPZKW-UHFFFAOYSA-N
MW526.57 g/mol
LogP4.53
Rot. Bonds8

About N-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

N-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 25170585) has the molecular formula C26H29F3N8O and a molecular weight of 526.57 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
PubChem CID25170585
Molecular FormulaC26H29F3N8O
Molecular Weight526.57 g/mol
Exact Mass526.24
IUPAC NameN-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(NCCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C26H29F3N8O/c1-16-6-7-18(10-24(16)37-15-23(33-34-37)22-14-31-36(5)17(22)2)25(38)32-21-12-19(26(27,28)29)11-20(13-21)30-8-9-35(3)4/h6-7,10-15,30H,8-9H2,1-5H3,(H,32,38)
InChIKeyLXQINKBKEGPZKW-UHFFFAOYSA-N
XLogP4.53
TPSA92.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-Ethyl-N-[3,3,3-trifluoro-2-({[1-(4-fluorophenyl)-6-methyl-1H-indazol-4-yl]amino}methyl)-2-hydroxypropyl]benzamide
CID 45267606
N-Ethyl-2-fluoro-N-[3,3,3-trifluoro-2-({[1-(4-fluorophenyl)-6-methyl-1H-indazol-4-yl]amino}methyl)-2-hydroxypropyl]benzamide
CID 45267615
N-Ethyl-N-(3,3,3-trifluoro-2-hydroxy-2-{[(6-methyl-1-phenyl-1H-indazol-4-yl)amino]methyl}propyl)benzamide
CID 45268485
N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]benzamide
CID 45269348
N-ethyl-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]-5-methyl-2-(triazol-2-yl)benzamide
CID 57389971
N-[(1r)-2-Amino-1-Methyl-2-Oxoethyl]-3-(6-Methyl-4-{[3,3,3-Trifluoro-2-Hydroxy-2-(Trifluoromethyl)propyl]amino}-1h-Indazol-1-Yl)benzamide
CID 46840169
N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 139030332
N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-3-pyrazolecarboxamide
CID 24817447
N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]-1-ethyl-1H-pyrazole-3-carboxamide
CID 4577554
N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,5-dimethyl-3-pyrazolecarboxamide
CID 24791863
1-phenyl-N-[2-[(4-pyrazol-1-ylbenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
CID 46885187
N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide
CID 57389637

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 25170585) is N-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(NCCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of N-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is LXQINKBKEGPZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N8O/c1-16-6-7-18(10-24(16)37-15-23(33-34-37)22-14-31-36(5)17(22)2)25(38)32-21-12-19(26(27,28)29)11-20(13-21)30-8-9-35(3)4/h6-7,10-15,30H,8-9H2,1-5H3,(H,32,38).
What are the key properties of N-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
N-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 526.57 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 25170585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).