N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide

C26H38F3N3 — CID 178040178

IUPACN',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)C/C=C1/C(N/C(=N/C)C2=C(C)CCC2)CCCN1C
InChIInChI=1S/C26H38F3N3/c1-6-10-20(18-21(11-7-2)26(27,28)29)15-16-24-23(14-9-17-32(24)5)31-25(30-4)22-13-8-12-19(22)3/h6,10-11,16,18,23H,7-9,12-15,17H2,1-5H3,(H,30,31)/b10-6-,20-18+,21-11-,24-16-
InChIKeyURXBLXWJPCNVLU-WJUULNDKSA-N
MW449.61 g/mol
LogP6.87
Rot. Bonds7

About N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide

N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide (PubChem CID 178040178) has the molecular formula C26H38F3N3 and a molecular weight of 449.61 g/mol. Its IUPAC name is N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide.

Molecular Properties

Compound NameN',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide
PubChem CID178040178
Molecular FormulaC26H38F3N3
Molecular Weight449.61 g/mol
Exact Mass449.30
IUPAC NameN',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)C/C=C1/C(N/C(=N/C)C2=C(C)CCC2)CCCN1C
InChIInChI=1S/C26H38F3N3/c1-6-10-20(18-21(11-7-2)26(27,28)29)15-16-24-23(14-9-17-32(24)5)31-25(30-4)22-13-8-12-19(22)3/h6,10-11,16,18,23H,7-9,12-15,17H2,1-5H3,(H,30,31)/b10-6-,20-18+,21-11-,24-16-
InChIKeyURXBLXWJPCNVLU-WJUULNDKSA-N
XLogP6.87
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.61
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N'-cyclohexyl-2-ethyl-4-methyl-N-prop-1-en-2-yl-3H-pyrrole-5-carboximidamide;4,4-difluoropiperidine;ethane
CID 144818247
3,3-difluoro-2-N-[(2Z,4Z)-1-imino-1-(2-methylpiperidin-1-yl)-4-propylhepta-2,4-dien-3-yl]propane-1,2-diamine
CID 167047778
(3E)-N-[(E)-but-1-enyl]-3-[1-(3-methylpiperazin-1-yl)ethylidene]-4-(trifluoromethyl)pyrrol-2-amine
CID 168184846
(3E)-N-[(E)-but-1-enyl]-5-methyl-3-[1-(3-methylpiperazin-1-yl)ethylidene]-4-(trifluoromethyl)-1H-pyrrol-2-imine
CID 168186058
(3E)-N-[(E)-but-1-enyl]-3-[1-(2-methylpiperazin-1-yl)ethylidene]-4-(trifluoromethyl)pyrrol-2-amine
CID 168186220
(3E)-N-[(E)-but-1-enyl]-3-[1-(3-methylpiperazin-1-yl)ethylidene]-4-(2,2,3-trifluoropropyl)pyrrol-2-amine
CID 168186347
(2R)-N-[(2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpiperidin-3-yl]-2-ethyl-4-(trifluoromethyl)-1,2-dihydropyrrol-5-imine;ethane
CID 178040168
acetylene;butane;N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide;ethane
CID 178040177
(4Z)-6-[4-[1-[(2E)-6-fluoro-2-methylhepta-2,4-dienyl]piperidin-4-yl]piperazin-1-yl]-N-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]-3,5-dimethyl-6-methyliminohexa-1,4-dien-2-amine
CID 143279910
N'-[4-ethenyl-1-[(4R)-2-methylheptan-4-yl]-2,5-dihydropyrrol-3-yl]-N-[(3Z)-7,7,7-trifluoro-5-methylidenehepta-1,3-dien-2-yl]ethanimidamide
CID 156640751
(2R)-N-[(2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpiperidin-3-yl]-2-ethyl-4-(trifluoromethyl)-1,2-dihydropyrrol-5-imine
CID 178040169
(1E,3Z,7Z)-7-(1-cyclopentyl-5-ethenyl-2-prop-1-en-2-yliminopyrrol-3-ylidene)-2-piperazin-1-ylhepta-1,3-dien-1-amine
CID 139516116

Frequently Asked Questions

What is the IUPAC name of N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide?
The IUPAC name of N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide (CID 178040178) is N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide.
What is the SMILES notation for N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide?
The canonical SMILES for N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide is C/C=C\C(=C/C(=C/CC)C(F)(F)F)C/C=C1/C(N/C(=N/C)C2=C(C)CCC2)CCCN1C.
What is the InChIKey of N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide?
The InChIKey is URXBLXWJPCNVLU-WJUULNDKSA-N. The full InChI is InChI=1S/C26H38F3N3/c1-6-10-20(18-21(11-7-2)26(27,28)29)15-16-24-23(14-9-17-32(24)5)31-25(30-4)22-13-8-12-19(22)3/h6,10-11,16,18,23H,7-9,12-15,17H2,1-5H3,(H,30,31)/b10-6-,20-18+,21-11-,24-16-.
What are the key properties of N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide?
N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide has a molecular weight of 449.61 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide is sourced from PubChem (CID 178040178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).