1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1,2-dipyridin-3-ylhydrazine

C46H54F2N6O4 — CID 68872871

IUPAC1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1,2-dipyridin-3-ylhydrazine
SMILESCCOc1cc(CN2CCC(N(c3cccnc3)N(c3cccnc3)C3CCN(Cc4ccc(OC(F)F)c(OCC)c4)CC3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C46H54F2N6O4/c1-3-55-44-28-36(14-16-42(44)57-34-35-10-6-5-7-11-35)32-51-24-18-38(19-25-51)53(40-12-8-22-49-30-40)54(41-13-9-23-50-31-41)39-20-26-52(27-21-39)33-37-15-17-43(58-46(47)48)45(29-37)56-4-2/h5-17,22-23,28-31,38-39,46H,3-4,18-21,24-27,32-34H2,1-2H3
InChIKeyVGCAQEJXIPQEMU-UHFFFAOYSA-N
MW792.97 g/mol
LogP9.01
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-dipyridin-3-ylhydrazine

1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1,2-dipyridin-3-ylhydrazine (PubChem CID 68872871) has the molecular formula C46H54F2N6O4 and a molecular weight of 792.97 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-dipyridin-3-ylhydrazine.

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-dipyridin-3-ylhydrazine
PubChem CID68872871
Molecular FormulaC46H54F2N6O4
Molecular Weight792.97 g/mol
Exact Mass792.42
IUPAC Name1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1,2-dipyridin-3-ylhydrazine
SMILESCCOc1cc(CN2CCC(N(c3cccnc3)N(c3cccnc3)C3CCN(Cc4ccc(OC(F)F)c(OCC)c4)CC3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C46H54F2N6O4/c1-3-55-44-28-36(14-16-42(44)57-34-35-10-6-5-7-11-35)32-51-24-18-38(19-25-51)53(40-12-8-22-49-30-40)54(41-13-9-23-50-31-41)39-20-26-52(27-21-39)33-37-15-17-43(58-46(47)48)45(29-37)56-4-2/h5-17,22-23,28-31,38-39,46H,3-4,18-21,24-27,32-34H2,1-2H3
InChIKeyVGCAQEJXIPQEMU-UHFFFAOYSA-N
XLogP9.01
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.97
LogP ≤ 59.01
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-dipyridin-3-ylhydrazine?
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-dipyridin-3-ylhydrazine (CID 68872871) is 1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1,2-dipyridin-3-ylhydrazine.
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-dipyridin-3-ylhydrazine?
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-dipyridin-3-ylhydrazine is CCOc1cc(CN2CCC(N(c3cccnc3)N(c3cccnc3)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-dipyridin-3-ylhydrazine?
The InChIKey is VGCAQEJXIPQEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54F2N6O4/c1-3-55-44-28-36(14-16-42(44)57-34-35-10-6-5-7-11-35)32-51-24-18-38(19-25-51)53(40-12-8-22-49-30-40)54(41-13-9-23-50-31-41)39-20-26-52(27-21-39)33-37-15-17-43(58-46(47)48)45(29-37)56-4-2/h5-17,22-23,28-31,38-39,46H,3-4,18-21,24-27,32-34H2,1-2H3.
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-dipyridin-3-ylhydrazine?
1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1,2-dipyridin-3-ylhydrazine has a molecular weight of 792.97 g/mol, XLogP of 9.01, 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-dipyridin-3-ylhydrazine is sourced from PubChem (CID 68872871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).