N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-N-[(E)-[2-(trifluoromethyl)-4-(1,1,1-trifluoro-7-methylnonan-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]acetamide

C33H40F6N4O2 — CID 166079170

IUPACN-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-N-[(E)-[2-(trifluoromethyl)-4-(1,1,1-trifluoro-7-methylnonan-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]acetamide
SMILESCCC(C)CCCCC(C1=CC/C(=C\N(C(C)=O)c2cccc(C3(Cc4nncn4C)COC3)c2)C(C(F)(F)F)=C1)C(F)(F)F
InChIInChI=1S/C33H40F6N4O2/c1-5-22(2)9-6-7-12-28(32(34,35)36)24-13-14-25(29(15-24)33(37,38)39)18-43(23(3)44)27-11-8-10-26(16-27)31(19-45-20-31)17-30-41-40-21-42(30)4/h8,10-11,13,15-16,18,21-22,28H,5-7,9,12,14,17,19-20H2,1-4H3/b25-18+
InChIKeyLTKOJSXFWFACOR-XIEYBQDHSA-N
MW638.70 g/mol
LogP8.17
Rot. Bonds12

About N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-N-[(E)-[2-(trifluoromethyl)-4-(1,1,1-trifluoro-7-methylnonan-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]acetamide

N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-N-[(E)-[2-(trifluoromethyl)-4-(1,1,1-trifluoro-7-methylnonan-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]acetamide (PubChem CID 166079170) has the molecular formula C33H40F6N4O2 and a molecular weight of 638.70 g/mol. Its IUPAC name is N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-N-[(E)-[2-(trifluoromethyl)-4-(1,1,1-trifluoro-7-methylnonan-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-N-[(E)-[2-(trifluoromethyl)-4-(1,1,1-trifluoro-7-methylnonan-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]acetamide
PubChem CID166079170
Molecular FormulaC33H40F6N4O2
Molecular Weight638.70 g/mol
Exact Mass638.31
IUPAC NameN-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-N-[(E)-[2-(trifluoromethyl)-4-(1,1,1-trifluoro-7-methylnonan-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]acetamide
SMILESCCC(C)CCCCC(C1=CC/C(=C\N(C(C)=O)c2cccc(C3(Cc4nncn4C)COC3)c2)C(C(F)(F)F)=C1)C(F)(F)F
InChIInChI=1S/C33H40F6N4O2/c1-5-22(2)9-6-7-12-28(32(34,35)36)24-13-14-25(29(15-24)33(37,38)39)18-43(23(3)44)27-11-8-10-26(16-27)31(19-45-20-31)17-30-41-40-21-42(30)4/h8,10-11,13,15-16,18,21-22,28H,5-7,9,12,14,17,19-20H2,1-4H3/b25-18+
InChIKeyLTKOJSXFWFACOR-XIEYBQDHSA-N
XLogP8.17
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.70
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-N-[(E)-[2-(trifluoromethyl)-4-(1,1,1-trifluoro-7-methylnonan-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]acetamide with MolForge

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Related Compounds

2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349912
1-[3-[3-Methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)pyridin-2-one
CID 177382141
Cbl-b-IN-12
CID 166079710
6-[(4-Fluoro-4-methylpiperidin-1-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)-1,5-dihydroimidazo[1,5-a]pyridin-3-one
CID 177642976
(R)-4-(difluoromethyl)-2-(3-(3-(fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)isoindolin-1-one
CID 164868866
2-[3-[3-[(S)-(4-ethyl-1,2,4-triazol-3-yl)-fluoromethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 164869061
2-[3-[3-[(R)-(4-ethyl-1,2,4-triazol-3-yl)-fluoromethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 164869113
3-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-heptan-3-yl-4-(trifluoromethyl)isoindol-1-one
CID 139350993
3-cyclopropyl-5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-azaspiro[5.9]pentadecane-1-carboxamide
CID 155208695
2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 155596974
2-[3-[3-[(4-ethyl-1,2,4-triazol-3-yl)-fluoromethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 164869069
Tert-butyl 3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate
CID 166078763

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-N-[(E)-[2-(trifluoromethyl)-4-(1,1,1-trifluoro-7-methylnonan-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]acetamide?
The IUPAC name of N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-N-[(E)-[2-(trifluoromethyl)-4-(1,1,1-trifluoro-7-methylnonan-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]acetamide (CID 166079170) is N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-N-[(E)-[2-(trifluoromethyl)-4-(1,1,1-trifluoro-7-methylnonan-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]acetamide.
What is the SMILES notation for N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-N-[(E)-[2-(trifluoromethyl)-4-(1,1,1-trifluoro-7-methylnonan-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]acetamide?
The canonical SMILES for N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-N-[(E)-[2-(trifluoromethyl)-4-(1,1,1-trifluoro-7-methylnonan-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]acetamide is CCC(C)CCCCC(C1=CC/C(=C\N(C(C)=O)c2cccc(C3(Cc4nncn4C)COC3)c2)C(C(F)(F)F)=C1)C(F)(F)F.
What is the InChIKey of N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-N-[(E)-[2-(trifluoromethyl)-4-(1,1,1-trifluoro-7-methylnonan-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]acetamide?
The InChIKey is LTKOJSXFWFACOR-XIEYBQDHSA-N. The full InChI is InChI=1S/C33H40F6N4O2/c1-5-22(2)9-6-7-12-28(32(34,35)36)24-13-14-25(29(15-24)33(37,38)39)18-43(23(3)44)27-11-8-10-26(16-27)31(19-45-20-31)17-30-41-40-21-42(30)4/h8,10-11,13,15-16,18,21-22,28H,5-7,9,12,14,17,19-20H2,1-4H3/b25-18+.
What are the key properties of N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-N-[(E)-[2-(trifluoromethyl)-4-(1,1,1-trifluoro-7-methylnonan-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]acetamide?
N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-N-[(E)-[2-(trifluoromethyl)-4-(1,1,1-trifluoro-7-methylnonan-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]acetamide has a molecular weight of 638.70 g/mol, XLogP of 8.17, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-N-[(E)-[2-(trifluoromethyl)-4-(1,1,1-trifluoro-7-methylnonan-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]acetamide is sourced from PubChem (CID 166079170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).