2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3,3-difluorocyclobutyl)hepta-2,4,6-trienamide

C20H25F2NO — CID 123151688

IUPAC2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3,3-difluorocyclobutyl)hepta-2,4,6-trienamide
SMILESC=CC(C#CC1CC1)=CC=C(C(=O)NC1CC(F)(F)C1)C(C)CC
InChIInChI=1S/C20H25F2NO/c1-4-14(3)18(19(24)23-17-12-20(21,22)13-17)11-10-15(5-2)6-7-16-8-9-16/h5,10-11,14,16-17H,2,4,8-9,12-13H2,1,3H3,(H,23,24)
InChIKeyXGUPYJUYNUUABC-UHFFFAOYSA-N
MW333.42 g/mol
LogP4.40
Rot. Bonds6

About 2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3,3-difluorocyclobutyl)hepta-2,4,6-trienamide

2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3,3-difluorocyclobutyl)hepta-2,4,6-trienamide (PubChem CID 123151688) has the molecular formula C20H25F2NO and a molecular weight of 333.42 g/mol. Its IUPAC name is 2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3,3-difluorocyclobutyl)hepta-2,4,6-trienamide.

Molecular Properties

Compound Name2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3,3-difluorocyclobutyl)hepta-2,4,6-trienamide
PubChem CID123151688
Molecular FormulaC20H25F2NO
Molecular Weight333.42 g/mol
Exact Mass333.19
IUPAC Name2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3,3-difluorocyclobutyl)hepta-2,4,6-trienamide
SMILESC=CC(C#CC1CC1)=CC=C(C(=O)NC1CC(F)(F)C1)C(C)CC
InChIInChI=1S/C20H25F2NO/c1-4-14(3)18(19(24)23-17-12-20(21,22)13-17)11-10-15(5-2)6-7-16-8-9-16/h5,10-11,14,16-17H,2,4,8-9,12-13H2,1,3H3,(H,23,24)
InChIKeyXGUPYJUYNUUABC-UHFFFAOYSA-N
XLogP4.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-difluoropentyl)-6-ethyl-3-ethylidene-4-[5-(3-methylidenecyclobutyl)penta-1,3-dienylidene]cyclohexa-1,5-diene-1-carboxamide
CID 123498510
N-(3,3-difluorocyclobutyl)-3-[2-(2,2-dimethylpropylamino)cyclopropyl]cyclohexa-2,4-diene-1-carboxamide
CID 144605400
N-[(1R)-1-cyclohexa-1,3-dien-1-ylethyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 171777754
N-[(R)-cyclohexa-1,5-dien-1-yl(cyclopropyl)methyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 171777847
5-methyl-3-(1-methylcyclopropyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene-1-carboxamide
CID 162546491
N-cyclobutyl-7-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)cyclohepta-1,3,5-triene-1-carboxamide
CID 123203978
2-butan-2-yl-N-(3,3-dimethylbutan-2-yl)-5-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]hepta-2,4,6-trienamide
CID 123232693
N-cyclobutyl-4-(2-cyclopentylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide
CID 123537530
N-cyclobutyl-4-(2-cyclopropylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide
CID 123634737
2-butan-2-yl-N-cyclobutyl-5-(2-cyclopropylethynyl)hepta-2,4,6-trienamide
CID 123842631
4-(5-cyanopent-1-ynyl)-N-cyclobutyl-7-ethylcyclohepta-1,3,5-triene-1-carboxamide
CID 123997250

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3,3-difluorocyclobutyl)hepta-2,4,6-trienamide?
The IUPAC name of 2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3,3-difluorocyclobutyl)hepta-2,4,6-trienamide (CID 123151688) is 2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3,3-difluorocyclobutyl)hepta-2,4,6-trienamide.
What is the SMILES notation for 2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3,3-difluorocyclobutyl)hepta-2,4,6-trienamide?
The canonical SMILES for 2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3,3-difluorocyclobutyl)hepta-2,4,6-trienamide is C=CC(C#CC1CC1)=CC=C(C(=O)NC1CC(F)(F)C1)C(C)CC.
What is the InChIKey of 2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3,3-difluorocyclobutyl)hepta-2,4,6-trienamide?
The InChIKey is XGUPYJUYNUUABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2NO/c1-4-14(3)18(19(24)23-17-12-20(21,22)13-17)11-10-15(5-2)6-7-16-8-9-16/h5,10-11,14,16-17H,2,4,8-9,12-13H2,1,3H3,(H,23,24).
What are the key properties of 2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3,3-difluorocyclobutyl)hepta-2,4,6-trienamide?
2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3,3-difluorocyclobutyl)hepta-2,4,6-trienamide has a molecular weight of 333.42 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3,3-difluorocyclobutyl)hepta-2,4,6-trienamide is sourced from PubChem (CID 123151688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).