N-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide

C22H17F3N6O3 — CID 166556968

IUPACN-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide
SMILESCn1cnnc1-c1cnn(C)c1-c1cccc(C(=O)Nc2cc(C=O)cc(C(F)(F)F)c2O)c1
InChIInChI=1S/C22H17F3N6O3/c1-30-11-26-29-20(30)15-9-27-31(2)18(15)13-4-3-5-14(8-13)21(34)28-17-7-12(10-32)6-16(19(17)33)22(23,24)25/h3-11,33H,1-2H3,(H,28,34)
InChIKeySVSBUNADKJMQES-UHFFFAOYSA-N
MW470.41 g/mol
LogP3.67
Rot. Bonds5

About N-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide

N-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide (PubChem CID 166556968) has the molecular formula C22H17F3N6O3 and a molecular weight of 470.41 g/mol. Its IUPAC name is N-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide
PubChem CID166556968
Molecular FormulaC22H17F3N6O3
Molecular Weight470.41 g/mol
Exact Mass470.13
IUPAC NameN-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide
SMILESCn1cnnc1-c1cnn(C)c1-c1cccc(C(=O)Nc2cc(C=O)cc(C(F)(F)F)c2O)c1
InChIInChI=1S/C22H17F3N6O3/c1-30-11-26-29-20(30)15-9-27-31(2)18(15)13-4-3-5-14(8-13)21(34)28-17-7-12(10-32)6-16(19(17)33)22(23,24)25/h3-11,33H,1-2H3,(H,28,34)
InChIKeySVSBUNADKJMQES-UHFFFAOYSA-N
XLogP3.67
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 166556353
6-(ethylamino)-N-[2-hydroxy-3-(trifluoromethyl)phenyl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridine-2-carboxamide
CID 166556795
N-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide
CID 166556880
cyclopentanol;ethane;N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide
CID 166557090
N-[2-hydroxy-5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide
CID 166557464
N-[2-hydroxy-5-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide
CID 166557652
6-cyclopropyl-N-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 166557736
N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridine-2-carboxamide
CID 166557857
N-[2-hydroxy-5-[[[(2S)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide
CID 167275331
N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide
CID 166557091

Frequently Asked Questions

What is the IUPAC name of N-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide?
The IUPAC name of N-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide (CID 166556968) is N-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide.
What is the SMILES notation for N-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide?
The canonical SMILES for N-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide is Cn1cnnc1-c1cnn(C)c1-c1cccc(C(=O)Nc2cc(C=O)cc(C(F)(F)F)c2O)c1.
What is the InChIKey of N-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide?
The InChIKey is SVSBUNADKJMQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O3/c1-30-11-26-29-20(30)15-9-27-31(2)18(15)13-4-3-5-14(8-13)21(34)28-17-7-12(10-32)6-16(19(17)33)22(23,24)25/h3-11,33H,1-2H3,(H,28,34).
What are the key properties of N-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide?
N-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide has a molecular weight of 470.41 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide is sourced from PubChem (CID 166556968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).