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

C18H26F3N3O2 — CID 16725188

IUPAC(4Z)-4-butylidene-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESCCC/C=C1/CCCOC(C(=O)NCc2cc(C)n(C)n2)(C(F)(F)F)C1
InChIInChI=1S/C18H26F3N3O2/c1-4-5-7-14-8-6-9-26-17(11-14,18(19,20)21)16(25)22-12-15-10-13(2)24(3)23-15/h7,10H,4-6,8-9,11-12H2,1-3H3,(H,22,25)/b14-7-
InChIKeyQYYAJYTXHSTGBZ-AUWJEWJLSA-N
MW373.42 g/mol
LogP3.57
Rot. Bonds5

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

(4Z)-4-butylidene-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide (PubChem CID 16725188) has the molecular formula C18H26F3N3O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is (4Z)-4-butylidene-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide.

Molecular Properties

Compound Name(4Z)-4-butylidene-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide
PubChem CID16725188
Molecular FormulaC18H26F3N3O2
Molecular Weight373.42 g/mol
Exact Mass373.20
IUPAC Name(4Z)-4-butylidene-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESCCC/C=C1/CCCOC(C(=O)NCc2cc(C)n(C)n2)(C(F)(F)F)C1
InChIInChI=1S/C18H26F3N3O2/c1-4-5-7-14-8-6-9-26-17(11-14,18(19,20)21)16(25)22-12-15-10-13(2)24(3)23-15/h7,10H,4-6,8-9,11-12H2,1-3H3,(H,22,25)/b14-7-
InChIKeyQYYAJYTXHSTGBZ-AUWJEWJLSA-N
XLogP3.57
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4Z)-4-butylidene-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-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

(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
(2S,4R)-4-butyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide
CID 16725200
N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropyl)-2-(trifluoromethyl)oxepane-2-carboxamide
CID 16725236
(4Z)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide
CID 16725246
(2S,4R)-4-(2-cyclohexylethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide
CID 16725221
(2S,4S)-4-butyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide
CID 16725199
4-butylidene-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide
CID 73311592
N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide
CID 73311624
(2S)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-propyl-2-(trifluoromethyl)oxepane-2-carboxamide
CID 73755499
(2S)-4-butyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide
CID 73758903
2-cyclohexyloxy-N-[[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]butanamide
CID 136565877

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-butylidene-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide?
The IUPAC name of (4Z)-4-butylidene-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide (CID 16725188) is (4Z)-4-butylidene-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide.
What is the SMILES notation for (4Z)-4-butylidene-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide?
The canonical SMILES for (4Z)-4-butylidene-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide is CCC/C=C1/CCCOC(C(=O)NCc2cc(C)n(C)n2)(C(F)(F)F)C1.
What is the InChIKey of (4Z)-4-butylidene-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide?
The InChIKey is QYYAJYTXHSTGBZ-AUWJEWJLSA-N. The full InChI is InChI=1S/C18H26F3N3O2/c1-4-5-7-14-8-6-9-26-17(11-14,18(19,20)21)16(25)22-12-15-10-13(2)24(3)23-15/h7,10H,4-6,8-9,11-12H2,1-3H3,(H,22,25)/b14-7-.
What are the key properties of (4Z)-4-butylidene-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide?
(4Z)-4-butylidene-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide has a molecular weight of 373.42 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-butylidene-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide is sourced from PubChem (CID 16725188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).