N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3,3,3-trifluoropropanamide

C22H17ClF6N8O3 — CID 155071483

IUPACN-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)Nc1cccnc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1
InChIInChI=1S/C22H17ClF6N8O3/c23-13-5-3-12(4-6-13)18-34-36(20(40)35(18)9-15(38)22(27,28)29)10-16-31-11-37(33-16)19-14(2-1-7-30-19)32-17(39)8-21(24,25)26/h1-7,11,15,38H,8-10H2,(H,32,39)
InChIKeyIOIZMHDUTXISRV-UHFFFAOYSA-N
MW590.87 g/mol
LogP3.20
Rot. Bonds8

About N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3,3,3-trifluoropropanamide

N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3,3,3-trifluoropropanamide (PubChem CID 155071483) has the molecular formula C22H17ClF6N8O3 and a molecular weight of 590.87 g/mol. Its IUPAC name is N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3,3,3-trifluoropropanamide
PubChem CID155071483
Molecular FormulaC22H17ClF6N8O3
Molecular Weight590.87 g/mol
Exact Mass590.10
IUPAC NameN-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)Nc1cccnc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1
InChIInChI=1S/C22H17ClF6N8O3/c23-13-5-3-12(4-6-13)18-34-36(20(40)35(18)9-15(38)22(27,28)29)10-16-31-11-37(33-16)19-14(2-1-7-30-19)32-17(39)8-21(24,25)26/h1-7,11,15,38H,8-10H2,(H,32,39)
InChIKeyIOIZMHDUTXISRV-UHFFFAOYSA-N
XLogP3.20
TPSA132.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.87
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3,3,3-trifluoropropanamide 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

N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-2-methoxyacetamide
CID 155165503
1-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea
CID 155165544
N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]thietane-3-carboxamide
CID 151450238
2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-methylpyridine-3-carboxamide
CID 155071604
3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-2-carboxylic acid
CID 142564763
5-(4-chlorophenyl)-2-[[1-[3-(3-methylsulfonyl-2-oxopropyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 160713981
N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]acetamide
CID 155165767
N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-2-cyclobutylacetamide
CID 155186544
N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide
CID 142564397
N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-3,3-difluorocyclobutane-1-carboxamide
CID 155071603
N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 155186351
N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-2-(4-methyltriazol-1-yl)acetamide
CID 155186475

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3,3,3-trifluoropropanamide (CID 155071483) is N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3,3,3-trifluoropropanamide is O=C(CC(F)(F)F)Nc1cccnc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1.
What is the InChIKey of N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3,3,3-trifluoropropanamide?
The InChIKey is IOIZMHDUTXISRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF6N8O3/c23-13-5-3-12(4-6-13)18-34-36(20(40)35(18)9-15(38)22(27,28)29)10-16-31-11-37(33-16)19-14(2-1-7-30-19)32-17(39)8-21(24,25)26/h1-7,11,15,38H,8-10H2,(H,32,39).
What are the key properties of N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3,3,3-trifluoropropanamide?
N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3,3,3-trifluoropropanamide has a molecular weight of 590.87 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 155071483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).