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

C40H48Cl5FN8O4 — CID 87597418

IUPAC1-[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
SMILESCCOc1cc(CN2CCC(N(c3cc(Cl)nc(Cl)n3)N(c3cc(Cl)nc(Cl)n3)C3CCN(Cc4cc(OCC)c(Cl)c(OCC)c4)CC3)CC2)cc(OCC)c1F
InChIInChI=1S/C40H48Cl5FN8O4/c1-5-55-29-17-25(18-30(37(29)43)56-6-2)23-51-13-9-27(10-14-51)53(35-21-33(41)47-39(44)49-35)54(36-22-34(42)48-40(45)50-36)28-11-15-52(16-12-28)24-26-19-31(57-7-3)38(46)32(20-26)58-8-4/h17-22,27-28H,5-16,23-24H2,1-4H3
InChIKeySLOOZBCLLLHFRX-UHFFFAOYSA-N
MW901.14 g/mol
LogP9.82
Rot. Bonds17

About 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

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 (PubChem CID 87597418) has the molecular formula C40H48Cl5FN8O4 and a molecular weight of 901.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID87597418
Molecular FormulaC40H48Cl5FN8O4
Molecular Weight901.14 g/mol
Exact Mass898.22
IUPAC Name1-[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
SMILESCCOc1cc(CN2CCC(N(c3cc(Cl)nc(Cl)n3)N(c3cc(Cl)nc(Cl)n3)C3CCN(Cc4cc(OCC)c(Cl)c(OCC)c4)CC3)CC2)cc(OCC)c1F
InChIInChI=1S/C40H48Cl5FN8O4/c1-5-55-29-17-25(18-30(37(29)43)56-6-2)23-51-13-9-27(10-14-51)53(35-21-33(41)47-39(44)49-35)54(36-22-34(42)48-40(45)50-36)28-11-15-52(16-12-28)24-26-19-31(57-7-3)38(46)32(20-26)58-8-4/h17-22,27-28H,5-16,23-24H2,1-4H3
InChIKeySLOOZBCLLLHFRX-UHFFFAOYSA-N
XLogP9.82
TPSA101.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.14
LogP ≤ 59.82
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(CN2CCC(N(c3cc(Cl)nc(Cl)n3)N(c3cc(Cl)nc(Cl)n3)C3CCN(Cc4cc(OCC)c(Cl)c(OCC)c4)CC3)CC2)cc(OCC)c1F.
What is the InChIKey of 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?
The InChIKey is SLOOZBCLLLHFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48Cl5FN8O4/c1-5-55-29-17-25(18-30(37(29)43)56-6-2)23-51-13-9-27(10-14-51)53(35-21-33(41)47-39(44)49-35)54(36-22-34(42)48-40(45)50-36)28-11-15-52(16-12-28)24-26-19-31(57-7-3)38(46)32(20-26)58-8-4/h17-22,27-28H,5-16,23-24H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 901.14 g/mol, XLogP of 9.82, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chloro-3,5-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 is sourced from PubChem (CID 87597418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).