(Z)-1,1,1-trifluoro-4-[5-[6-[3-(1H-imidazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine

C19H19F3N8 — CID 139358582

IUPAC(Z)-1,1,1-trifluoro-4-[5-[6-[3-(1H-imidazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine
SMILES[H]/N=C(/C=C\c1ncc(-c2cc(N3CCCC(c4cnc[nH]4)C3)ncn2)[nH]1)C(F)(F)F
InChIInChI=1S/C19H19F3N8/c20-19(21,22)16(23)3-4-17-25-8-15(29-17)13-6-18(28-11-27-13)30-5-1-2-12(9-30)14-7-24-10-26-14/h3-4,6-8,10-12,23H,1-2,5,9H2,(H,24,26)(H,25,29)/b4-3-,23-16-
InChIKeyHOQUPERYOHLREL-MOZNWFCKSA-N
MW416.41 g/mol
LogP3.57
Rot. Bonds5

About (Z)-1,1,1-trifluoro-4-[5-[6-[3-(1H-imidazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine

(Z)-1,1,1-trifluoro-4-[5-[6-[3-(1H-imidazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine (PubChem CID 139358582) has the molecular formula C19H19F3N8 and a molecular weight of 416.41 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-4-[5-[6-[3-(1H-imidazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-4-[5-[6-[3-(1H-imidazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine
PubChem CID139358582
Molecular FormulaC19H19F3N8
Molecular Weight416.41 g/mol
Exact Mass416.17
IUPAC Name(Z)-1,1,1-trifluoro-4-[5-[6-[3-(1H-imidazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine
SMILES[H]/N=C(/C=C\c1ncc(-c2cc(N3CCCC(c4cnc[nH]4)C3)ncn2)[nH]1)C(F)(F)F
InChIInChI=1S/C19H19F3N8/c20-19(21,22)16(23)3-4-17-25-8-15(29-17)13-6-18(28-11-27-13)30-5-1-2-12(9-30)14-7-24-10-26-14/h3-4,6-8,10-12,23H,1-2,5,9H2,(H,24,26)(H,25,29)/b4-3-,23-16-
InChIKeyHOQUPERYOHLREL-MOZNWFCKSA-N
XLogP3.57
TPSA110.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-1,1,1-trifluoro-4-[5-[6-[3-(1H-imidazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine with MolForge

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Related Compounds

(Z)-1,1-difluoro-4-[5-[6-[3-(1H-imidazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine
CID 153331073
cyclopropanethiol;1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperidin-3-amine
CID 153330759
(Z)-3-[5-[6-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]prop-2-enimidoyl cyanide
CID 139357941
N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]thiohydroxylamine
CID 153331238
(Z)-1,1-difluoro-4-[5-[6-(1-imino-1,4-thiazinan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine
CID 139358999
2-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-2-yl]ethanol
CID 139358321
[(Z)-1,1-difluoro-4-[5-[6-[3-(methylsulfonylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium
CID 153331046
N-[[6-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-azaspiro[2.5]octan-8-yl]methyl]methanesulfinamide
CID 139358130
6-(difluoromethyl)-3-[6-[3-(1H-imidazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]imidazo[1,2-b]pyridazine
CID 139357615
1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine
CID 153330858
1-[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-4-methoxypiperidin-3-yl]-N-methylsulfanylmethanamine
CID 153331023
3-[2-[3-(1H-imidazol-5-yl)piperidin-1-yl]-4-pyridinyl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine
CID 139357677

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-4-[5-[6-[3-(1H-imidazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine?
The IUPAC name of (Z)-1,1,1-trifluoro-4-[5-[6-[3-(1H-imidazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine (CID 139358582) is (Z)-1,1,1-trifluoro-4-[5-[6-[3-(1H-imidazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine.
What is the SMILES notation for (Z)-1,1,1-trifluoro-4-[5-[6-[3-(1H-imidazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine?
The canonical SMILES for (Z)-1,1,1-trifluoro-4-[5-[6-[3-(1H-imidazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine is [H]/N=C(/C=C\c1ncc(-c2cc(N3CCCC(c4cnc[nH]4)C3)ncn2)[nH]1)C(F)(F)F.
What is the InChIKey of (Z)-1,1,1-trifluoro-4-[5-[6-[3-(1H-imidazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine?
The InChIKey is HOQUPERYOHLREL-MOZNWFCKSA-N. The full InChI is InChI=1S/C19H19F3N8/c20-19(21,22)16(23)3-4-17-25-8-15(29-17)13-6-18(28-11-27-13)30-5-1-2-12(9-30)14-7-24-10-26-14/h3-4,6-8,10-12,23H,1-2,5,9H2,(H,24,26)(H,25,29)/b4-3-,23-16-.
What are the key properties of (Z)-1,1,1-trifluoro-4-[5-[6-[3-(1H-imidazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine?
(Z)-1,1,1-trifluoro-4-[5-[6-[3-(1H-imidazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine has a molecular weight of 416.41 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trifluoro-4-[5-[6-[3-(1H-imidazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine is sourced from PubChem (CID 139358582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).