(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

C33H53F2N5 — CID 143279910

IUPAC(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
SMILESC=C(NC/C(C)=C/C=C(\C)F)C(C)/C=C(C)\C(=N\C)N1CCN(C2CCN(C/C(C)=C/C=CC(C)F)CC2)CC1
InChIInChI=1S/C33H53F2N5/c1-25(12-13-30(6)35)23-37-31(7)27(3)22-28(4)33(36-8)40-20-18-39(19-21-40)32-14-16-38(17-15-32)24-26(2)10-9-11-29(5)34/h9-13,22,27,29,32,37H,7,14-21,23-24H2,1-6,8H3/b11-9?,25-12+,26-10+,28-22-,30-13+,36-33-
InChIKeyFJOMAUHWXQQUEB-KBCAJPHGSA-N
MW557.82 g/mol
LogP6.46
Rot. Bonds12

About (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

(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 (PubChem CID 143279910) has the molecular formula C33H53F2N5 and a molecular weight of 557.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143279910
Molecular FormulaC33H53F2N5
Molecular Weight557.82 g/mol
Exact Mass557.43
IUPAC Name(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
SMILESC=C(NC/C(C)=C/C=C(\C)F)C(C)/C=C(C)\C(=N\C)N1CCN(C2CCN(C/C(C)=C/C=CC(C)F)CC2)CC1
InChIInChI=1S/C33H53F2N5/c1-25(12-13-30(6)35)23-37-31(7)27(3)22-28(4)33(36-8)40-20-18-39(19-21-40)32-14-16-38(17-15-32)24-26(2)10-9-11-29(5)34/h9-13,22,27,29,32,37H,7,14-21,23-24H2,1-6,8H3/b11-9?,25-12+,26-10+,28-22-,30-13+,36-33-
InChIKeyFJOMAUHWXQQUEB-KBCAJPHGSA-N
XLogP6.46
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.82
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(4E)-5-methylidene-4-[(E)-3-methylpent-2-enylidene]-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidine
CID 71156008
(3E)-N-[(E)-but-1-enyl]-5-methyl-3-[1-(3-methylpiperazin-1-yl)ethylidene]-4-(trifluoromethyl)-1H-pyrrol-2-imine
CID 168186058
(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
(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
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
acetylene;ethane;(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 143279909
3-[1-(Ethylamino)ethenyl]-6-[3-ethyl-4-[1-[(4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-2,3-dihydropyrazin-2-amine
CID 143280824
(E)-N-[2-[4-[(3Z,5E,8Z,10E)-2,10-dichloro-5-ethylidenetrideca-1,3,8,10-tetraen-6-yl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethenyl]-N'-[3-(2-methylpiperidin-1-yl)propyl]but-2-enimidamide;ethane;(Z)-pent-2-ene
CID 143397330
(5E)-5-[(Z)-but-2-enylidene]-2-[[4-[(2Z,4E,7Z,9E)-1,9-dichloro-4-ethylideneundeca-2,7,9-trien-5-yl]piperazin-1-yl]methyl]-6-methylidene-N-(4-piperidin-1-ylbutyl)pyrimidin-4-amine;ethane
CID 143397429
(E)-N-[2-[4-[(3Z,8Z,10E)-2,10-dichloro-5-ethylidenetrideca-1,3,8,10-tetraen-6-yl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethenyl]-N'-[3-(2-methylpiperidin-1-yl)propyl]but-2-enimidamide
CID 143397331
(5E)-5-[(Z)-but-2-enylidene]-2-[[4-[(2Z,4E,7Z,9E)-1,9-dichloro-4-ethylideneundeca-2,7,9-trien-5-yl]piperazin-1-yl]methyl]-6-methylidene-N-(4-piperidin-1-ylbutyl)pyrimidin-4-amine
CID 143397430

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(NC/C(C)=C/C=C(\C)F)C(C)/C=C(C)\C(=N\C)N1CCN(C2CCN(C/C(C)=C/C=CC(C)F)CC2)CC1.
What is the InChIKey of (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?
The InChIKey is FJOMAUHWXQQUEB-KBCAJPHGSA-N. The full InChI is InChI=1S/C33H53F2N5/c1-25(12-13-30(6)35)23-37-31(7)27(3)22-28(4)33(36-8)40-20-18-39(19-21-40)32-14-16-38(17-15-32)24-26(2)10-9-11-29(5)34/h9-13,22,27,29,32,37H,7,14-21,23-24H2,1-6,8H3/b11-9?,25-12+,26-10+,28-22-,30-13+,36-33-.
What are the key properties of (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?
(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 has a molecular weight of 557.82 g/mol, XLogP of 6.46, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143279910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).