1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-3-yl)hydrazine

C54H58F2N6O4 — CID 68872872

IUPAC1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-3-yl)hydrazine
SMILESCCOc1cc(CN2CCC(N(c3cnc4ccccc4c3)N(c3cnc4ccccc4c3)C3CCN(Cc4ccc(OC(F)F)c(OCC)c4)CC3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C54H58F2N6O4/c1-3-63-52-30-40(18-20-50(52)65-38-39-12-6-5-7-13-39)36-59-26-22-44(23-27-59)61(46-32-42-14-8-10-16-48(42)57-34-46)62(47-33-43-15-9-11-17-49(43)58-35-47)45-24-28-60(29-25-45)37-41-19-21-51(66-54(55)56)53(31-41)64-4-2/h5-21,30-35,44-45,54H,3-4,22-29,36-38H2,1-2H3
InChIKeyBDTHMXMBXDRYNI-UHFFFAOYSA-N
MW893.09 g/mol
LogP11.32
Rot. Bonds18

About 1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-3-yl)hydrazine

1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-3-yl)hydrazine (PubChem CID 68872872) has the molecular formula C54H58F2N6O4 and a molecular weight of 893.09 g/mol. Its IUPAC name is 1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-3-yl)hydrazine.

Molecular Properties

Compound Name1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-3-yl)hydrazine
PubChem CID68872872
Molecular FormulaC54H58F2N6O4
Molecular Weight893.09 g/mol
Exact Mass892.45
IUPAC Name1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-3-yl)hydrazine
SMILESCCOc1cc(CN2CCC(N(c3cnc4ccccc4c3)N(c3cnc4ccccc4c3)C3CCN(Cc4ccc(OC(F)F)c(OCC)c4)CC3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C54H58F2N6O4/c1-3-63-52-30-40(18-20-50(52)65-38-39-12-6-5-7-13-39)36-59-26-22-44(23-27-59)61(46-32-42-14-8-10-16-48(42)57-34-46)62(47-33-43-15-9-11-17-49(43)58-35-47)45-24-28-60(29-25-45)37-41-19-21-51(66-54(55)56)53(31-41)64-4-2/h5-21,30-35,44-45,54H,3-4,22-29,36-38H2,1-2H3
InChIKeyBDTHMXMBXDRYNI-UHFFFAOYSA-N
XLogP11.32
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.09
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-3-yl)hydrazine?
The IUPAC name of 1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-3-yl)hydrazine (CID 68872872) is 1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-3-yl)hydrazine.
What is the SMILES notation for 1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-3-yl)hydrazine?
The canonical SMILES for 1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-3-yl)hydrazine is CCOc1cc(CN2CCC(N(c3cnc4ccccc4c3)N(c3cnc4ccccc4c3)C3CCN(Cc4ccc(OC(F)F)c(OCC)c4)CC3)CC2)ccc1OCc1ccccc1.
What is the InChIKey of 1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-3-yl)hydrazine?
The InChIKey is BDTHMXMBXDRYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58F2N6O4/c1-3-63-52-30-40(18-20-50(52)65-38-39-12-6-5-7-13-39)36-59-26-22-44(23-27-59)61(46-32-42-14-8-10-16-48(42)57-34-46)62(47-33-43-15-9-11-17-49(43)58-35-47)45-24-28-60(29-25-45)37-41-19-21-51(66-54(55)56)53(31-41)64-4-2/h5-21,30-35,44-45,54H,3-4,22-29,36-38H2,1-2H3.
What are the key properties of 1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-3-yl)hydrazine?
1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-3-yl)hydrazine has a molecular weight of 893.09 g/mol, XLogP of 11.32, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-3-yl)hydrazine is sourced from PubChem (CID 68872872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).