1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-di(pyrimidin-2-yl)hydrazine

C42H57FN8O4 — CID 69152007

IUPAC1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-di(pyrimidin-2-yl)hydrazine
SMILESCCOc1cc(CN2CCC(N(c3ncccn3)N(c3ncccn3)C3CCN(Cc4cc(OC(C)C)cc(OC(C)C)c4)CC3)CC2)cc(OCC)c1F
InChIInChI=1S/C42H57FN8O4/c1-7-52-38-25-33(26-39(40(38)43)53-8-2)29-49-21-13-35(14-22-49)51(42-46-17-10-18-47-42)50(41-44-15-9-16-45-41)34-11-19-48(20-12-34)28-32-23-36(54-30(3)4)27-37(24-32)55-31(5)6/h9-10,15-18,23-27,30-31,34-35H,7-8,11-14,19-22,28-29H2,1-6H3
InChIKeyPICPAFJFZIHNTF-UHFFFAOYSA-N
MW756.97 g/mol
LogP7.33
Rot. Bonds17

About 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-di(pyrimidin-2-yl)hydrazine

1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-di(pyrimidin-2-yl)hydrazine (PubChem CID 69152007) has the molecular formula C42H57FN8O4 and a molecular weight of 756.97 g/mol. Its IUPAC name is 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-di(pyrimidin-2-yl)hydrazine.

Molecular Properties

Compound Name1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-di(pyrimidin-2-yl)hydrazine
PubChem CID69152007
Molecular FormulaC42H57FN8O4
Molecular Weight756.97 g/mol
Exact Mass756.45
IUPAC Name1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-di(pyrimidin-2-yl)hydrazine
SMILESCCOc1cc(CN2CCC(N(c3ncccn3)N(c3ncccn3)C3CCN(Cc4cc(OC(C)C)cc(OC(C)C)c4)CC3)CC2)cc(OCC)c1F
InChIInChI=1S/C42H57FN8O4/c1-7-52-38-25-33(26-39(40(38)43)53-8-2)29-49-21-13-35(14-22-49)51(42-46-17-10-18-47-42)50(41-44-15-9-16-45-41)34-11-19-48(20-12-34)28-32-23-36(54-30(3)4)27-37(24-32)55-31(5)6/h9-10,15-18,23-27,30-31,34-35H,7-8,11-14,19-22,28-29H2,1-6H3
InChIKeyPICPAFJFZIHNTF-UHFFFAOYSA-N
XLogP7.33
TPSA101.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.97
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-di(pyrimidin-2-yl)hydrazine?
The IUPAC name of 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-di(pyrimidin-2-yl)hydrazine (CID 69152007) is 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-di(pyrimidin-2-yl)hydrazine.
What is the SMILES notation for 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-di(pyrimidin-2-yl)hydrazine?
The canonical SMILES for 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-di(pyrimidin-2-yl)hydrazine is CCOc1cc(CN2CCC(N(c3ncccn3)N(c3ncccn3)C3CCN(Cc4cc(OC(C)C)cc(OC(C)C)c4)CC3)CC2)cc(OCC)c1F.
What is the InChIKey of 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-di(pyrimidin-2-yl)hydrazine?
The InChIKey is PICPAFJFZIHNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57FN8O4/c1-7-52-38-25-33(26-39(40(38)43)53-8-2)29-49-21-13-35(14-22-49)51(42-46-17-10-18-47-42)50(41-44-15-9-16-45-41)34-11-19-48(20-12-34)28-32-23-36(54-30(3)4)27-37(24-32)55-31(5)6/h9-10,15-18,23-27,30-31,34-35H,7-8,11-14,19-22,28-29H2,1-6H3.
What are the key properties of 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-di(pyrimidin-2-yl)hydrazine?
1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-di(pyrimidin-2-yl)hydrazine has a molecular weight of 756.97 g/mol, XLogP of 7.33, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-di(pyrimidin-2-yl)hydrazine is sourced from PubChem (CID 69152007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).