1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine

C46H50ClFN10O2 — CID 90739560

IUPAC1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine
SMILESCCOc1cc(CN2CCC(N(c3ncc(-c4cccnc4)cn3)N(c3ncc(-c4cccnc4)cn3)C3CCN(Cc4ccc(Cl)c(OCC)c4)CC3)CC2)ccc1F
InChIInChI=1S/C46H50ClFN10O2/c1-3-59-43-23-33(9-11-41(43)47)31-55-19-13-39(14-20-55)57(45-51-27-37(28-52-45)35-7-5-17-49-25-35)58(46-53-29-38(30-54-46)36-8-6-18-50-26-36)40-15-21-56(22-16-40)32-34-10-12-42(48)44(24-34)60-4-2/h5-12,17-18,23-30,39-40H,3-4,13-16,19-22,31-32H2,1-2H3
InChIKeyWDVAKXRSYMRGBU-UHFFFAOYSA-N
MW829.43 g/mol
LogP8.54
Rot. Bonds15

About 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine

1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine (PubChem CID 90739560) has the molecular formula C46H50ClFN10O2 and a molecular weight of 829.43 g/mol. Its IUPAC name is 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine.

Molecular Properties

Compound Name1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine
PubChem CID90739560
Molecular FormulaC46H50ClFN10O2
Molecular Weight829.43 g/mol
Exact Mass828.38
IUPAC Name1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine
SMILESCCOc1cc(CN2CCC(N(c3ncc(-c4cccnc4)cn3)N(c3ncc(-c4cccnc4)cn3)C3CCN(Cc4ccc(Cl)c(OCC)c4)CC3)CC2)ccc1F
InChIInChI=1S/C46H50ClFN10O2/c1-3-59-43-23-33(9-11-41(43)47)31-55-19-13-39(14-20-55)57(45-51-27-37(28-52-45)35-7-5-17-49-25-35)58(46-53-29-38(30-54-46)36-8-6-18-50-26-36)40-15-21-56(22-16-40)32-34-10-12-42(48)44(24-34)60-4-2/h5-12,17-18,23-30,39-40H,3-4,13-16,19-22,31-32H2,1-2H3
InChIKeyWDVAKXRSYMRGBU-UHFFFAOYSA-N
XLogP8.54
TPSA108.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.43
LogP ≤ 58.54
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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Related Compounds

3-[4-[2-Chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-dipyridin-2-yl-1,2,4-triazine
CID 53493920
1-[1-[(4-Chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-2-yl)hydrazine
CID 68859840
1-[1-[(4-Chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-di(isoquinolin-1-yl)hydrazine
CID 68860525
1,2-Bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-(6-fluoroquinolin-2-yl)-2-(5-methyl-1,6-naphthyridin-2-yl)hydrazine
CID 68905150
4-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-N,4-N-bis(5-pyridin-3-ylpyrimidin-2-yl)piperidine-1,4-diamine
CID 68969522
1-[1-[(3,5-Diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine
CID 68969523
1-[2-[1-[(3,5-Diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)hydrazine
CID 68969526
1-[1-[(4-Chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(2,6-dichloropyrimidin-4-yl)-2-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine
CID 87597418
1,2-Bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]-2-[5-(trifluoromethyl)-2-pyridinyl]hydrazine
CID 87603596
1-[1-[(4-Chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,2-bis[5-(trifluoromethyl)-2-pyridinyl]hydrazine
CID 87604377
1-[1-[(4-Chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]hydrazine
CID 90880301
1-[1-[(4-Chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(4,6-dimethoxypyrimidin-2-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine
CID 91181726

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine?
The IUPAC name of 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine (CID 90739560) is 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine.
What is the SMILES notation for 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine?
The canonical SMILES for 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine is CCOc1cc(CN2CCC(N(c3ncc(-c4cccnc4)cn3)N(c3ncc(-c4cccnc4)cn3)C3CCN(Cc4ccc(Cl)c(OCC)c4)CC3)CC2)ccc1F.
What is the InChIKey of 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine?
The InChIKey is WDVAKXRSYMRGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50ClFN10O2/c1-3-59-43-23-33(9-11-41(43)47)31-55-19-13-39(14-20-55)57(45-51-27-37(28-52-45)35-7-5-17-49-25-35)58(46-53-29-38(30-54-46)36-8-6-18-50-26-36)40-15-21-56(22-16-40)32-34-10-12-42(48)44(24-34)60-4-2/h5-12,17-18,23-30,39-40H,3-4,13-16,19-22,31-32H2,1-2H3.
What are the key properties of 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine?
1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine has a molecular weight of 829.43 g/mol, XLogP of 8.54, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine is sourced from PubChem (CID 90739560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).