(2E)-N-cyclohexyl-2-(4-fluoro-1-methylpiperidin-4-yl)-2-hydrazinylideneethanimine;4-methyl-3-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazole

C27H42FN7O — CID 178110706

IUPAC(2E)-N-cyclohexyl-2-(4-fluoro-1-methylpiperidin-4-yl)-2-hydrazinylideneethanimine;4-methyl-3-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazole
SMILESCC(C)c1cccc(OCc2nncn2C)c1.CN1CCC(F)(C(/C=N/C2CCCCC2)=N/N)CC1
InChIInChI=1S/C14H25FN4.C13H17N3O/c1-19-9-7-14(15,8-10-19)13(18-16)11-17-12-5-3-2-4-6-12;1-10(2)11-5-4-6-12(7-11)17-8-13-15-14-9-16(13)3/h11-12H,2-10,16H2,1H3;4-7,9-10H,8H2,1-3H3/b17-11+,18-13+;
InChIKeyWUUZGPFWPVTBET-QWDDUOLPSA-N
MW499.68 g/mol
LogP4.66
Rot. Bonds7

About (2E)-N-cyclohexyl-2-(4-fluoro-1-methylpiperidin-4-yl)-2-hydrazinylideneethanimine;4-methyl-3-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazole

(2E)-N-cyclohexyl-2-(4-fluoro-1-methylpiperidin-4-yl)-2-hydrazinylideneethanimine;4-methyl-3-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazole (PubChem CID 178110706) has the molecular formula C27H42FN7O and a molecular weight of 499.68 g/mol. Its IUPAC name is (2E)-N-cyclohexyl-2-(4-fluoro-1-methylpiperidin-4-yl)-2-hydrazinylideneethanimine;4-methyl-3-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name(2E)-N-cyclohexyl-2-(4-fluoro-1-methylpiperidin-4-yl)-2-hydrazinylideneethanimine;4-methyl-3-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazole
PubChem CID178110706
Molecular FormulaC27H42FN7O
Molecular Weight499.68 g/mol
Exact Mass499.34
IUPAC Name(2E)-N-cyclohexyl-2-(4-fluoro-1-methylpiperidin-4-yl)-2-hydrazinylideneethanimine;4-methyl-3-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazole
SMILESCC(C)c1cccc(OCc2nncn2C)c1.CN1CCC(F)(C(/C=N/C2CCCCC2)=N/N)CC1
InChIInChI=1S/C14H25FN4.C13H17N3O/c1-19-9-7-14(15,8-10-19)13(18-16)11-17-12-5-3-2-4-6-12;1-10(2)11-5-4-6-12(7-11)17-8-13-15-14-9-16(13)3/h11-12H,2-10,16H2,1H3;4-7,9-10H,8H2,1-3H3/b17-11+,18-13+;
InChIKeyWUUZGPFWPVTBET-QWDDUOLPSA-N
XLogP4.66
TPSA93.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-cyclohexyl-2-(4-fluoro-1-methylpiperidin-4-yl)-2-hydrazinylideneethanimine;4-methyl-3-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazole?
The IUPAC name of (2E)-N-cyclohexyl-2-(4-fluoro-1-methylpiperidin-4-yl)-2-hydrazinylideneethanimine;4-methyl-3-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazole (CID 178110706) is (2E)-N-cyclohexyl-2-(4-fluoro-1-methylpiperidin-4-yl)-2-hydrazinylideneethanimine;4-methyl-3-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazole.
What is the SMILES notation for (2E)-N-cyclohexyl-2-(4-fluoro-1-methylpiperidin-4-yl)-2-hydrazinylideneethanimine;4-methyl-3-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazole?
The canonical SMILES for (2E)-N-cyclohexyl-2-(4-fluoro-1-methylpiperidin-4-yl)-2-hydrazinylideneethanimine;4-methyl-3-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazole is CC(C)c1cccc(OCc2nncn2C)c1.CN1CCC(F)(C(/C=N/C2CCCCC2)=N/N)CC1.
What is the InChIKey of (2E)-N-cyclohexyl-2-(4-fluoro-1-methylpiperidin-4-yl)-2-hydrazinylideneethanimine;4-methyl-3-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazole?
The InChIKey is WUUZGPFWPVTBET-QWDDUOLPSA-N. The full InChI is InChI=1S/C14H25FN4.C13H17N3O/c1-19-9-7-14(15,8-10-19)13(18-16)11-17-12-5-3-2-4-6-12;1-10(2)11-5-4-6-12(7-11)17-8-13-15-14-9-16(13)3/h11-12H,2-10,16H2,1H3;4-7,9-10H,8H2,1-3H3/b17-11+,18-13+;.
What are the key properties of (2E)-N-cyclohexyl-2-(4-fluoro-1-methylpiperidin-4-yl)-2-hydrazinylideneethanimine;4-methyl-3-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazole?
(2E)-N-cyclohexyl-2-(4-fluoro-1-methylpiperidin-4-yl)-2-hydrazinylideneethanimine;4-methyl-3-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazole has a molecular weight of 499.68 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-cyclohexyl-2-(4-fluoro-1-methylpiperidin-4-yl)-2-hydrazinylideneethanimine;4-methyl-3-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazole is sourced from PubChem (CID 178110706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).