N-[(3Z)-5-(methylideneamino)-6-[5-methyl-2-prop-1-en-2-yl-4-(trifluoromethyl)phenyl]-2-piperidin-1-ylhexa-1,3,5-trien-3-yl]propan-2-imine

C26H32F3N3 — CID 91506935

IUPACN-[(3Z)-5-(methylideneamino)-6-[5-methyl-2-prop-1-en-2-yl-4-(trifluoromethyl)phenyl]-2-piperidin-1-ylhexa-1,3,5-trien-3-yl]propan-2-imine
SMILESC=NC(=Cc1cc(C)c(C(F)(F)F)cc1C(=C)C)/C=C(\N=C(C)C)C(=C)N1CCCCC1
InChIInChI=1S/C26H32F3N3/c1-17(2)23-16-24(26(27,28)29)19(5)13-21(23)14-22(30-7)15-25(31-18(3)4)20(6)32-11-9-8-10-12-32/h13-16H,1,6-12H2,2-5H3/b22-14?,25-15-
InChIKeyWTHJVGGZWLWJEV-XZIABTIDSA-N
MW443.56 g/mol
LogP7.45
Rot. Bonds7

About N-[(3Z)-5-(methylideneamino)-6-[5-methyl-2-prop-1-en-2-yl-4-(trifluoromethyl)phenyl]-2-piperidin-1-ylhexa-1,3,5-trien-3-yl]propan-2-imine

N-[(3Z)-5-(methylideneamino)-6-[5-methyl-2-prop-1-en-2-yl-4-(trifluoromethyl)phenyl]-2-piperidin-1-ylhexa-1,3,5-trien-3-yl]propan-2-imine (PubChem CID 91506935) has the molecular formula C26H32F3N3 and a molecular weight of 443.56 g/mol. Its IUPAC name is N-[(3Z)-5-(methylideneamino)-6-[5-methyl-2-prop-1-en-2-yl-4-(trifluoromethyl)phenyl]-2-piperidin-1-ylhexa-1,3,5-trien-3-yl]propan-2-imine.

Molecular Properties

Compound NameN-[(3Z)-5-(methylideneamino)-6-[5-methyl-2-prop-1-en-2-yl-4-(trifluoromethyl)phenyl]-2-piperidin-1-ylhexa-1,3,5-trien-3-yl]propan-2-imine
PubChem CID91506935
Molecular FormulaC26H32F3N3
Molecular Weight443.56 g/mol
Exact Mass443.25
IUPAC NameN-[(3Z)-5-(methylideneamino)-6-[5-methyl-2-prop-1-en-2-yl-4-(trifluoromethyl)phenyl]-2-piperidin-1-ylhexa-1,3,5-trien-3-yl]propan-2-imine
SMILESC=NC(=Cc1cc(C)c(C(F)(F)F)cc1C(=C)C)/C=C(\N=C(C)C)C(=C)N1CCCCC1
InChIInChI=1S/C26H32F3N3/c1-17(2)23-16-24(26(27,28)29)19(5)13-21(23)14-22(30-7)15-25(31-18(3)4)20(6)32-11-9-8-10-12-32/h13-16H,1,6-12H2,2-5H3/b22-14?,25-15-
InChIKeyWTHJVGGZWLWJEV-XZIABTIDSA-N
XLogP7.45
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-5-(methylideneamino)-6-[5-methyl-2-prop-1-en-2-yl-4-(trifluoromethyl)phenyl]-2-piperidin-1-ylhexa-1,3,5-trien-3-yl]propan-2-imine?
The IUPAC name of N-[(3Z)-5-(methylideneamino)-6-[5-methyl-2-prop-1-en-2-yl-4-(trifluoromethyl)phenyl]-2-piperidin-1-ylhexa-1,3,5-trien-3-yl]propan-2-imine (CID 91506935) is N-[(3Z)-5-(methylideneamino)-6-[5-methyl-2-prop-1-en-2-yl-4-(trifluoromethyl)phenyl]-2-piperidin-1-ylhexa-1,3,5-trien-3-yl]propan-2-imine.
What is the SMILES notation for N-[(3Z)-5-(methylideneamino)-6-[5-methyl-2-prop-1-en-2-yl-4-(trifluoromethyl)phenyl]-2-piperidin-1-ylhexa-1,3,5-trien-3-yl]propan-2-imine?
The canonical SMILES for N-[(3Z)-5-(methylideneamino)-6-[5-methyl-2-prop-1-en-2-yl-4-(trifluoromethyl)phenyl]-2-piperidin-1-ylhexa-1,3,5-trien-3-yl]propan-2-imine is C=NC(=Cc1cc(C)c(C(F)(F)F)cc1C(=C)C)/C=C(\N=C(C)C)C(=C)N1CCCCC1.
What is the InChIKey of N-[(3Z)-5-(methylideneamino)-6-[5-methyl-2-prop-1-en-2-yl-4-(trifluoromethyl)phenyl]-2-piperidin-1-ylhexa-1,3,5-trien-3-yl]propan-2-imine?
The InChIKey is WTHJVGGZWLWJEV-XZIABTIDSA-N. The full InChI is InChI=1S/C26H32F3N3/c1-17(2)23-16-24(26(27,28)29)19(5)13-21(23)14-22(30-7)15-25(31-18(3)4)20(6)32-11-9-8-10-12-32/h13-16H,1,6-12H2,2-5H3/b22-14?,25-15-.
What are the key properties of N-[(3Z)-5-(methylideneamino)-6-[5-methyl-2-prop-1-en-2-yl-4-(trifluoromethyl)phenyl]-2-piperidin-1-ylhexa-1,3,5-trien-3-yl]propan-2-imine?
N-[(3Z)-5-(methylideneamino)-6-[5-methyl-2-prop-1-en-2-yl-4-(trifluoromethyl)phenyl]-2-piperidin-1-ylhexa-1,3,5-trien-3-yl]propan-2-imine has a molecular weight of 443.56 g/mol, XLogP of 7.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-5-(methylideneamino)-6-[5-methyl-2-prop-1-en-2-yl-4-(trifluoromethyl)phenyl]-2-piperidin-1-ylhexa-1,3,5-trien-3-yl]propan-2-imine is sourced from PubChem (CID 91506935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).