bis[4-(4-fluorophenyl)-3-[4-(4-methoxyanilino)-3-pyridinyl]piperidin-1-yl]methanone

C47H46F2N6O3 — CID 174770711

IUPACbis[4-(4-fluorophenyl)-3-[4-(4-methoxyanilino)-3-pyridinyl]piperidin-1-yl]methanone
SMILESCOc1ccc(Nc2ccncc2C2CN(C(=O)N3CCC(c4ccc(F)cc4)C(c4cnccc4Nc4ccc(OC)cc4)C3)CCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C47H46F2N6O3/c1-57-37-15-11-35(12-16-37)52-45-19-23-50-27-41(45)43-29-54(25-21-39(43)31-3-7-33(48)8-4-31)47(56)55-26-22-40(32-5-9-34(49)10-6-32)44(30-55)42-28-51-24-20-46(42)53-36-13-17-38(58-2)18-14-36/h3-20,23-24,27-28,39-40,43-44H,21-22,25-26,29-30H2,1-2H3,(H,50,52)(H,51,53)
InChIKeyQPHPOEHPBUTDPV-UHFFFAOYSA-N
MW780.92 g/mol
LogP10.23
Rot. Bonds10

About bis[4-(4-fluorophenyl)-3-[4-(4-methoxyanilino)-3-pyridinyl]piperidin-1-yl]methanone

bis[4-(4-fluorophenyl)-3-[4-(4-methoxyanilino)-3-pyridinyl]piperidin-1-yl]methanone (PubChem CID 174770711) has the molecular formula C47H46F2N6O3 and a molecular weight of 780.92 g/mol. Its IUPAC name is bis[4-(4-fluorophenyl)-3-[4-(4-methoxyanilino)-3-pyridinyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Namebis[4-(4-fluorophenyl)-3-[4-(4-methoxyanilino)-3-pyridinyl]piperidin-1-yl]methanone
PubChem CID174770711
Molecular FormulaC47H46F2N6O3
Molecular Weight780.92 g/mol
Exact Mass780.36
IUPAC Namebis[4-(4-fluorophenyl)-3-[4-(4-methoxyanilino)-3-pyridinyl]piperidin-1-yl]methanone
SMILESCOc1ccc(Nc2ccncc2C2CN(C(=O)N3CCC(c4ccc(F)cc4)C(c4cnccc4Nc4ccc(OC)cc4)C3)CCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C47H46F2N6O3/c1-57-37-15-11-35(12-16-37)52-45-19-23-50-27-41(45)43-29-54(25-21-39(43)31-3-7-33(48)8-4-31)47(56)55-26-22-40(32-5-9-34(49)10-6-32)44(30-55)42-28-51-24-20-46(42)53-36-13-17-38(58-2)18-14-36/h3-20,23-24,27-28,39-40,43-44H,21-22,25-26,29-30H2,1-2H3,(H,50,52)(H,51,53)
InChIKeyQPHPOEHPBUTDPV-UHFFFAOYSA-N
XLogP10.23
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.92
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[4-(4-fluorophenyl)-3-[4-(4-methoxyanilino)-3-pyridinyl]piperidin-1-yl]methanone?
The IUPAC name of bis[4-(4-fluorophenyl)-3-[4-(4-methoxyanilino)-3-pyridinyl]piperidin-1-yl]methanone (CID 174770711) is bis[4-(4-fluorophenyl)-3-[4-(4-methoxyanilino)-3-pyridinyl]piperidin-1-yl]methanone.
What is the SMILES notation for bis[4-(4-fluorophenyl)-3-[4-(4-methoxyanilino)-3-pyridinyl]piperidin-1-yl]methanone?
The canonical SMILES for bis[4-(4-fluorophenyl)-3-[4-(4-methoxyanilino)-3-pyridinyl]piperidin-1-yl]methanone is COc1ccc(Nc2ccncc2C2CN(C(=O)N3CCC(c4ccc(F)cc4)C(c4cnccc4Nc4ccc(OC)cc4)C3)CCC2c2ccc(F)cc2)cc1.
What is the InChIKey of bis[4-(4-fluorophenyl)-3-[4-(4-methoxyanilino)-3-pyridinyl]piperidin-1-yl]methanone?
The InChIKey is QPHPOEHPBUTDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46F2N6O3/c1-57-37-15-11-35(12-16-37)52-45-19-23-50-27-41(45)43-29-54(25-21-39(43)31-3-7-33(48)8-4-31)47(56)55-26-22-40(32-5-9-34(49)10-6-32)44(30-55)42-28-51-24-20-46(42)53-36-13-17-38(58-2)18-14-36/h3-20,23-24,27-28,39-40,43-44H,21-22,25-26,29-30H2,1-2H3,(H,50,52)(H,51,53).
What are the key properties of bis[4-(4-fluorophenyl)-3-[4-(4-methoxyanilino)-3-pyridinyl]piperidin-1-yl]methanone?
bis[4-(4-fluorophenyl)-3-[4-(4-methoxyanilino)-3-pyridinyl]piperidin-1-yl]methanone has a molecular weight of 780.92 g/mol, XLogP of 10.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(4-fluorophenyl)-3-[4-(4-methoxyanilino)-3-pyridinyl]piperidin-1-yl]methanone is sourced from PubChem (CID 174770711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).