4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]pyridine-2-carboxamide

C21H24ClF3N4O3 — CID 139348143

IUPAC4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]pyridine-2-carboxamide
SMILESCC(C)(CCNCC(F)(F)F)NC(=O)c1cc(NC(=O)Cc2cc(Cl)ccc2O)ccn1
InChIInChI=1S/C21H24ClF3N4O3/c1-20(2,6-8-26-12-21(23,24)25)29-19(32)16-11-15(5-7-27-16)28-18(31)10-13-9-14(22)3-4-17(13)30/h3-5,7,9,11,26,30H,6,8,10,12H2,1-2H3,(H,29,32)(H,27,28,31)
InChIKeyPPKLGOWRIGPLEH-UHFFFAOYSA-N
MW472.90 g/mol
LogP3.67
Rot. Bonds9

About 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]pyridine-2-carboxamide

4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]pyridine-2-carboxamide (PubChem CID 139348143) has the molecular formula C21H24ClF3N4O3 and a molecular weight of 472.90 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]pyridine-2-carboxamide
PubChem CID139348143
Molecular FormulaC21H24ClF3N4O3
Molecular Weight472.90 g/mol
Exact Mass472.15
IUPAC Name4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]pyridine-2-carboxamide
SMILESCC(C)(CCNCC(F)(F)F)NC(=O)c1cc(NC(=O)Cc2cc(Cl)ccc2O)ccn1
InChIInChI=1S/C21H24ClF3N4O3/c1-20(2,6-8-26-12-21(23,24)25)29-19(32)16-11-15(5-7-27-16)28-18(31)10-13-9-14(22)3-4-17(13)30/h3-5,7,9,11,26,30H,6,8,10,12H2,1-2H3,(H,29,32)(H,27,28,31)
InChIKeyPPKLGOWRIGPLEH-UHFFFAOYSA-N
XLogP3.67
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.90
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US20200361871A1, Example 36
CID 139347764
5-chloro-N-(3-chloropyridin-4-yl)-2-hydroxybenzamide
CID 46836254
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 135968273
US20200361871A1, Example 81.2
CID 139347709
US20200361871A1, Example 81.4
CID 139347719
US20200361871A1, Example 81.3
CID 139347759
US20200361871A1, Example 48
CID 139347769
US20200361871A1, Example 44
CID 139347772
US20200361871A1, Example 28
CID 139347784
US20200361871A1, Example 3.1a
CID 139347796
N-tert-Butyl-4-[[2-[2-hydroxy-5-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carboxamide
CID 139347812
US20200361871A1, Example 20
CID 139347934

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]pyridine-2-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]pyridine-2-carboxamide (CID 139348143) is 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]pyridine-2-carboxamide is CC(C)(CCNCC(F)(F)F)NC(=O)c1cc(NC(=O)Cc2cc(Cl)ccc2O)ccn1.
What is the InChIKey of 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]pyridine-2-carboxamide?
The InChIKey is PPKLGOWRIGPLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N4O3/c1-20(2,6-8-26-12-21(23,24)25)29-19(32)16-11-15(5-7-27-16)28-18(31)10-13-9-14(22)3-4-17(13)30/h3-5,7,9,11,26,30H,6,8,10,12H2,1-2H3,(H,29,32)(H,27,28,31).
What are the key properties of 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]pyridine-2-carboxamide?
4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]pyridine-2-carboxamide has a molecular weight of 472.90 g/mol, XLogP of 3.67, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 139348143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).