N,1-bis[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine

C36H34F2N4O — CID 18174230

IUPACN,1-bis[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine
SMILESCOc1ccc(N(Cc2ccnc(-c3cccc(F)c3)c2)C2CCN(Cc3ccnc(-c4cccc(F)c4)c3)CC2)cc1
InChIInChI=1S/C36H34F2N4O/c1-43-34-10-8-32(9-11-34)42(25-27-13-17-40-36(21-27)29-5-3-7-31(38)23-29)33-14-18-41(19-15-33)24-26-12-16-39-35(20-26)28-4-2-6-30(37)22-28/h2-13,16-17,20-23,33H,14-15,18-19,24-25H2,1H3
InChIKeyHDKZSCPJXVWQHX-UHFFFAOYSA-N
MW576.69 g/mol
LogP7.77
Rot. Bonds9

About N,1-bis[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine

N,1-bis[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine (PubChem CID 18174230) has the molecular formula C36H34F2N4O and a molecular weight of 576.69 g/mol. Its IUPAC name is N,1-bis[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine.

Molecular Properties

Compound NameN,1-bis[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine
PubChem CID18174230
Molecular FormulaC36H34F2N4O
Molecular Weight576.69 g/mol
Exact Mass576.27
IUPAC NameN,1-bis[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine
SMILESCOc1ccc(N(Cc2ccnc(-c3cccc(F)c3)c2)C2CCN(Cc3ccnc(-c4cccc(F)c4)c3)CC2)cc1
InChIInChI=1S/C36H34F2N4O/c1-43-34-10-8-32(9-11-34)42(25-27-13-17-40-36(21-27)29-5-3-7-31(38)23-29)33-14-18-41(19-15-33)24-26-12-16-39-35(20-26)28-4-2-6-30(37)22-28/h2-13,16-17,20-23,33H,14-15,18-19,24-25H2,1H3
InChIKeyHDKZSCPJXVWQHX-UHFFFAOYSA-N
XLogP7.77
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,1-bis[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine?
The IUPAC name of N,1-bis[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine (CID 18174230) is N,1-bis[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine.
What is the SMILES notation for N,1-bis[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine?
The canonical SMILES for N,1-bis[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine is COc1ccc(N(Cc2ccnc(-c3cccc(F)c3)c2)C2CCN(Cc3ccnc(-c4cccc(F)c4)c3)CC2)cc1.
What is the InChIKey of N,1-bis[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine?
The InChIKey is HDKZSCPJXVWQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F2N4O/c1-43-34-10-8-32(9-11-34)42(25-27-13-17-40-36(21-27)29-5-3-7-31(38)23-29)33-14-18-41(19-15-33)24-26-12-16-39-35(20-26)28-4-2-6-30(37)22-28/h2-13,16-17,20-23,33H,14-15,18-19,24-25H2,1H3.
What are the key properties of N,1-bis[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine?
N,1-bis[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine has a molecular weight of 576.69 g/mol, XLogP of 7.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-bis[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine is sourced from PubChem (CID 18174230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).