[(Z)-1,1-difluoro-4-[5-[6-[2-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium

C17H18F5N6+ — CID 153331425

IUPAC[(Z)-1,1-difluoro-4-[5-[6-[2-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium
SMILES[NH2+]=C(/C=C\c1ncc(-c2cc(N3CCCCC3C(F)(F)F)ncn2)[nH]1)C(F)F
InChIInChI=1S/C17H17F5N6/c18-16(19)10(23)4-5-14-24-8-12(27-14)11-7-15(26-9-25-11)28-6-2-1-3-13(28)17(20,21)22/h4-5,7-9,13,16,23H,1-3,6H2,(H,24,27)/p+1/b5-4-,23-10?
InChIKeyGIIQZMHAMMZLOV-JOPPGECTSA-O
MW401.36 g/mol
LogP2.27
Rot. Bonds5

About [(Z)-1,1-difluoro-4-[5-[6-[2-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium

[(Z)-1,1-difluoro-4-[5-[6-[2-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium (PubChem CID 153331425) has the molecular formula C17H18F5N6+ and a molecular weight of 401.36 g/mol. Its IUPAC name is [(Z)-1,1-difluoro-4-[5-[6-[2-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium.

Molecular Properties

Compound Name[(Z)-1,1-difluoro-4-[5-[6-[2-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium
PubChem CID153331425
Molecular FormulaC17H18F5N6+
Molecular Weight401.36 g/mol
Exact Mass401.15
IUPAC Name[(Z)-1,1-difluoro-4-[5-[6-[2-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium
SMILES[NH2+]=C(/C=C\c1ncc(-c2cc(N3CCCCC3C(F)(F)F)ncn2)[nH]1)C(F)F
InChIInChI=1S/C17H17F5N6/c18-16(19)10(23)4-5-14-24-8-12(27-14)11-7-15(26-9-25-11)28-6-2-1-3-13(28)17(20,21)22/h4-5,7-9,13,16,23H,1-3,6H2,(H,24,27)/p+1/b5-4-,23-10?
InChIKeyGIIQZMHAMMZLOV-JOPPGECTSA-O
XLogP2.27
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1,1-difluoro-4-[5-[6-[2-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium?
The IUPAC name of [(Z)-1,1-difluoro-4-[5-[6-[2-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium (CID 153331425) is [(Z)-1,1-difluoro-4-[5-[6-[2-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium.
What is the SMILES notation for [(Z)-1,1-difluoro-4-[5-[6-[2-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium?
The canonical SMILES for [(Z)-1,1-difluoro-4-[5-[6-[2-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium is [NH2+]=C(/C=C\c1ncc(-c2cc(N3CCCCC3C(F)(F)F)ncn2)[nH]1)C(F)F.
What is the InChIKey of [(Z)-1,1-difluoro-4-[5-[6-[2-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium?
The InChIKey is GIIQZMHAMMZLOV-JOPPGECTSA-O. The full InChI is InChI=1S/C17H17F5N6/c18-16(19)10(23)4-5-14-24-8-12(27-14)11-7-15(26-9-25-11)28-6-2-1-3-13(28)17(20,21)22/h4-5,7-9,13,16,23H,1-3,6H2,(H,24,27)/p+1/b5-4-,23-10?.
What are the key properties of [(Z)-1,1-difluoro-4-[5-[6-[2-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium?
[(Z)-1,1-difluoro-4-[5-[6-[2-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium has a molecular weight of 401.36 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1,1-difluoro-4-[5-[6-[2-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-ylidene]azanium is sourced from PubChem (CID 153331425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).