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

C24H20ClF5N8O3 — CID 155071603

IUPACN-[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
SMILESO=C(Nc1ncccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1)C1CC(F)(F)C1
InChIInChI=1S/C24H20ClF5N8O3/c25-15-5-3-13(4-6-15)20-35-37(22(41)36(20)10-17(39)24(28,29)30)11-18-32-12-38(34-18)16-2-1-7-31-19(16)33-21(40)14-8-23(26,27)9-14/h1-7,12,14,17,39H,8-11H2,(H,31,33,40)
InChIKeyKBXLFVNGCLUFHP-UHFFFAOYSA-N
MW598.92 g/mol
LogP3.30
Rot. Bonds8

About 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

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 (PubChem CID 155071603) has the molecular formula C24H20ClF5N8O3 and a molecular weight of 598.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID155071603
Molecular FormulaC24H20ClF5N8O3
Molecular Weight598.92 g/mol
Exact Mass598.13
IUPAC NameN-[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
SMILESO=C(Nc1ncccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1)C1CC(F)(F)C1
InChIInChI=1S/C24H20ClF5N8O3/c25-15-5-3-13(4-6-15)20-35-37(22(41)36(20)10-17(39)24(28,29)30)11-18-32-12-38(34-18)16-2-1-7-31-19(16)33-21(40)14-8-23(26,27)9-14/h1-7,12,14,17,39H,8-11H2,(H,31,33,40)
InChIKeyKBXLFVNGCLUFHP-UHFFFAOYSA-N
XLogP3.30
TPSA132.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.92
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-[(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
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]-N-(2,2-difluorocyclopropyl)pyridine-2-carboxamide
CID 155071403
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
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
5-(4-chlorophenyl)-2-[[1-[2-(3,3-difluoropyrrolidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 142564554
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
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
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]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide
CID 155165705
5-(4-chlorophenyl)-2-[[1-[2-[2-(1,1-dioxothiolan-3-yl)-2-oxoethyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 158237136
5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-2-[[1-[2-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-3-one
CID 155165537
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-phenylbenzamide
CID 155165794

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ncccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1)C1CC(F)(F)C1.
What is the InChIKey of 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?
The InChIKey is KBXLFVNGCLUFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF5N8O3/c25-15-5-3-13(4-6-15)20-35-37(22(41)36(20)10-17(39)24(28,29)30)11-18-32-12-38(34-18)16-2-1-7-31-19(16)33-21(40)14-8-23(26,27)9-14/h1-7,12,14,17,39H,8-11H2,(H,31,33,40).
What are the key properties of 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?
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 has a molecular weight of 598.92 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155071603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).