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

C36H32F4N4O — CID 18174274

IUPACN,1-bis[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine
SMILESCOc1ccc(N(Cc2ccnc(-c3ccc(F)c(F)c3)c2)C2CCN(Cc3ccnc(-c4ccc(F)c(F)c4)c3)CC2)cc1
InChIInChI=1S/C36H32F4N4O/c1-45-30-6-4-28(5-7-30)44(23-25-11-15-42-36(19-25)27-3-9-32(38)34(40)21-27)29-12-16-43(17-13-29)22-24-10-14-41-35(18-24)26-2-8-31(37)33(39)20-26/h2-11,14-15,18-21,29H,12-13,16-17,22-23H2,1H3
InChIKeyNDZODGPWTVZMBU-UHFFFAOYSA-N
MW612.67 g/mol
LogP8.05
Rot. Bonds9

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

N,1-bis[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine (PubChem CID 18174274) has the molecular formula C36H32F4N4O and a molecular weight of 612.67 g/mol. Its IUPAC name is N,1-bis[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine.

Molecular Properties

Compound NameN,1-bis[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine
PubChem CID18174274
Molecular FormulaC36H32F4N4O
Molecular Weight612.67 g/mol
Exact Mass612.25
IUPAC NameN,1-bis[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine
SMILESCOc1ccc(N(Cc2ccnc(-c3ccc(F)c(F)c3)c2)C2CCN(Cc3ccnc(-c4ccc(F)c(F)c4)c3)CC2)cc1
InChIInChI=1S/C36H32F4N4O/c1-45-30-6-4-28(5-7-30)44(23-25-11-15-42-36(19-25)27-3-9-32(38)34(40)21-27)29-12-16-43(17-13-29)22-24-10-14-41-35(18-24)26-2-8-31(37)33(39)20-26/h2-11,14-15,18-21,29H,12-13,16-17,22-23H2,1H3
InChIKeyNDZODGPWTVZMBU-UHFFFAOYSA-N
XLogP8.05
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.67
LogP ≤ 58.05
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-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine?
The IUPAC name of N,1-bis[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine (CID 18174274) is N,1-bis[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine.
What is the SMILES notation for N,1-bis[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine?
The canonical SMILES for N,1-bis[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine is COc1ccc(N(Cc2ccnc(-c3ccc(F)c(F)c3)c2)C2CCN(Cc3ccnc(-c4ccc(F)c(F)c4)c3)CC2)cc1.
What is the InChIKey of N,1-bis[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine?
The InChIKey is NDZODGPWTVZMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F4N4O/c1-45-30-6-4-28(5-7-30)44(23-25-11-15-42-36(19-25)27-3-9-32(38)34(40)21-27)29-12-16-43(17-13-29)22-24-10-14-41-35(18-24)26-2-8-31(37)33(39)20-26/h2-11,14-15,18-21,29H,12-13,16-17,22-23H2,1H3.
What are the key properties of N,1-bis[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine?
N,1-bis[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine has a molecular weight of 612.67 g/mol, XLogP of 8.05, 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-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine is sourced from PubChem (CID 18174274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).