(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

C29H39F6N3 — CID 178040169

IUPAC(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
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)C(/C=C1/C(/N=C2\N[C@H](CC)C=C2C(F)(F)F)CCCN1C)=C(C)CC
InChIInChI=1S/C29H39F6N3/c1-7-12-20(16-21(13-8-2)28(30,31)32)23(19(5)9-3)18-26-25(14-11-15-38(26)6)37-27-24(29(33,34)35)17-22(10-4)36-27/h7,12-13,16-18,22,25H,8-11,14-15H2,1-6H3,(H,36,37)/b12-7-,20-16+,21-13-,23-19?,26-18-/t22-,25?/m1/s1
InChIKeyWZJROUCWJLEETJ-SLSZPNPDSA-N
MW543.64 g/mol
LogP8.36
Rot. Bonds8

About (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

(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 (PubChem CID 178040169) has the molecular formula C29H39F6N3 and a molecular weight of 543.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID178040169
Molecular FormulaC29H39F6N3
Molecular Weight543.64 g/mol
Exact Mass543.30
IUPAC Name(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
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)C(/C=C1/C(/N=C2\N[C@H](CC)C=C2C(F)(F)F)CCCN1C)=C(C)CC
InChIInChI=1S/C29H39F6N3/c1-7-12-20(16-21(13-8-2)28(30,31)32)23(19(5)9-3)18-26-25(14-11-15-38(26)6)37-27-24(29(33,34)35)17-22(10-4)36-27/h7,12-13,16-18,22,25H,8-11,14-15H2,1-6H3,(H,36,37)/b12-7-,20-16+,21-13-,23-19?,26-18-/t22-,25?/m1/s1
InChIKeyWZJROUCWJLEETJ-SLSZPNPDSA-N
XLogP8.36
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.64
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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',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
(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
N-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperazin-1-yl]propyl]-5,6-dihydro-3H-isoindol-1-amine
CID 141911172

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C\C(=C/C(=C/CC)C(F)(F)F)C(/C=C1/C(/N=C2\N[C@H](CC)C=C2C(F)(F)F)CCCN1C)=C(C)CC.
What is the InChIKey of (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?
The InChIKey is WZJROUCWJLEETJ-SLSZPNPDSA-N. The full InChI is InChI=1S/C29H39F6N3/c1-7-12-20(16-21(13-8-2)28(30,31)32)23(19(5)9-3)18-26-25(14-11-15-38(26)6)37-27-24(29(33,34)35)17-22(10-4)36-27/h7,12-13,16-18,22,25H,8-11,14-15H2,1-6H3,(H,36,37)/b12-7-,20-16+,21-13-,23-19?,26-18-/t22-,25?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 543.64 g/mol, XLogP of 8.36, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 178040169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).