N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide

C22H26F3N3O2 — CID 73311624

IUPACN-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESCc1cc(CNC(=O)C2(C(F)(F)F)CC(=CCc3ccccc3)CCCO2)nn1C
InChIInChI=1S/C22H26F3N3O2/c1-16-13-19(27-28(16)2)15-26-20(29)21(22(23,24)25)14-18(9-6-12-30-21)11-10-17-7-4-3-5-8-17/h3-5,7-8,11,13H,6,9-10,12,14-15H2,1-2H3,(H,26,29)
InChIKeyKJCJXCNOWSFGIN-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.02
Rot. Bonds5

About N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide

N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide (PubChem CID 73311624) has the molecular formula C22H26F3N3O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide
PubChem CID73311624
Molecular FormulaC22H26F3N3O2
Molecular Weight421.46 g/mol
Exact Mass421.20
IUPAC NameN-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESCc1cc(CNC(=O)C2(C(F)(F)F)CC(=CCc3ccccc3)CCCO2)nn1C
InChIInChI=1S/C22H26F3N3O2/c1-16-13-19(27-28(16)2)15-26-20(29)21(22(23,24)25)14-18(9-6-12-30-21)11-10-17-7-4-3-5-8-17/h3-5,7-8,11,13H,6,9-10,12,14-15H2,1-2H3,(H,26,29)
InChIKeyKJCJXCNOWSFGIN-UHFFFAOYSA-N
XLogP4.02
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-propyl-2-(trifluoromethyl)oxepane-2-carboxamide
CID 16725235
(4Z)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide
CID 16725230
(4Z)-4-butylidene-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide
CID 16725188
N-{2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl}-1,5-dimethyl-1H-pyrazole-3-carboxamide
CID 53625231
(2S,4R)-4-butyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide
CID 16725200
(4Z)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide
CID 16725246
5-(ethoxyacetyl)-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 53186282
(2S,4R)-4-(2-cyclohexylethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide
CID 16725221
(4S,5R)-N-[(2R)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 124349978
(4S,5S)-N-[(2R)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 124349979
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)-4-phenyltetrahydro-2H-pyran-4-carboxamide
CID 49738353
N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 16677280

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide?
The IUPAC name of N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide (CID 73311624) is N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide?
The canonical SMILES for N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide is Cc1cc(CNC(=O)C2(C(F)(F)F)CC(=CCc3ccccc3)CCCO2)nn1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide?
The InChIKey is KJCJXCNOWSFGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O2/c1-16-13-19(27-28(16)2)15-26-20(29)21(22(23,24)25)14-18(9-6-12-30-21)11-10-17-7-4-3-5-8-17/h3-5,7-8,11,13H,6,9-10,12,14-15H2,1-2H3,(H,26,29).
What are the key properties of N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide?
N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide has a molecular weight of 421.46 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide is sourced from PubChem (CID 73311624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).