N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-cyclopropylpent-4-enamide

C17H19F6NO — CID 142892629

IUPACN-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-cyclopropylpent-4-enamide
SMILESC=CCC(C(=O)NCC1=CC(C(F)(F)F)CC(C(F)(F)F)=C1)C1CC1
InChIInChI=1S/C17H19F6NO/c1-2-3-14(11-4-5-11)15(25)24-9-10-6-12(16(18,19)20)8-13(7-10)17(21,22)23/h2,6-7,11-12,14H,1,3-5,8-9H2,(H,24,25)
InChIKeyQJPNRZWHMLVTDQ-UHFFFAOYSA-N
MW367.33 g/mol
LogP4.70
Rot. Bonds6

About N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-cyclopropylpent-4-enamide

N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-cyclopropylpent-4-enamide (PubChem CID 142892629) has the molecular formula C17H19F6NO and a molecular weight of 367.33 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-cyclopropylpent-4-enamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-cyclopropylpent-4-enamide
PubChem CID142892629
Molecular FormulaC17H19F6NO
Molecular Weight367.33 g/mol
Exact Mass367.14
IUPAC NameN-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-cyclopropylpent-4-enamide
SMILESC=CCC(C(=O)NCC1=CC(C(F)(F)F)CC(C(F)(F)F)=C1)C1CC1
InChIInChI=1S/C17H19F6NO/c1-2-3-14(11-4-5-11)15(25)24-9-10-6-12(16(18,19)20)8-13(7-10)17(21,22)23/h2,6-7,11-12,14H,1,3-5,8-9H2,(H,24,25)
InChIKeyQJPNRZWHMLVTDQ-UHFFFAOYSA-N
XLogP4.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminopropyl)-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-4-enamide
CID 89073749
(4R)-4-amino-N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-ene-1-carboxamide
CID 89214781
N-[4,6-dimethyl-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroacetamide
CID 90693715
6-[1-(2,2,2-Trifluoroethylcarbamoyl)cyclopropyl]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
CID 130277608
N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide
CID 133575565
2-(3-fluorocyclohepta-1,3,6-trien-1-yl)-N-[(E)-3-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]pent-3-en-2-yl]cyclopropane-1-carboxamide
CID 142901934
5-(2-aminocyclopropyl)-N-(6,6-difluorohexan-3-yl)cyclohexa-1,3-diene-1-carboxamide
CID 144605395
(Z,5E)-N-cyclopropyl-8-methylidene-5-pentylidene-4-(trifluoromethyl)dodec-6-enamide
CID 155356631
(Z,3E)-3-butylidene-2-cyclopropyl-6-methylidene-N-(2,2,2-trifluoroethyl)non-4-enamide
CID 155356783
N-[(R)-cyclohexa-1,5-dien-1-yl(cyclopropyl)methyl]-3-cyclopropyl-2,2-difluoropropanamide
CID 171777689
N-[(R)-cyclohexa-1,3-dien-1-yl(cyclopropyl)methyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 171777758
N-[(R)-cyclohexa-1,5-dien-1-yl(cyclopropyl)methyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 171777847

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-cyclopropylpent-4-enamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-cyclopropylpent-4-enamide (CID 142892629) is N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-cyclopropylpent-4-enamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-cyclopropylpent-4-enamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-cyclopropylpent-4-enamide is C=CCC(C(=O)NCC1=CC(C(F)(F)F)CC(C(F)(F)F)=C1)C1CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-cyclopropylpent-4-enamide?
The InChIKey is QJPNRZWHMLVTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F6NO/c1-2-3-14(11-4-5-11)15(25)24-9-10-6-12(16(18,19)20)8-13(7-10)17(21,22)23/h2,6-7,11-12,14H,1,3-5,8-9H2,(H,24,25).
What are the key properties of N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-cyclopropylpent-4-enamide?
N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-cyclopropylpent-4-enamide has a molecular weight of 367.33 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-cyclopropylpent-4-enamide is sourced from PubChem (CID 142892629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).