N,N-bis[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-(2-methoxyphenoxy)ethanamine

C33H29F2N3O2 — CID 19079532

IUPACN,N-bis[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-(2-methoxyphenoxy)ethanamine
SMILESCOc1ccccc1OCCN(Cc1cncc(-c2ccc(F)cc2)c1)Cc1cncc(-c2ccc(F)cc2)c1
InChIInChI=1S/C33H29F2N3O2/c1-39-32-4-2-3-5-33(32)40-15-14-38(22-24-16-28(20-36-18-24)26-6-10-30(34)11-7-26)23-25-17-29(21-37-19-25)27-8-12-31(35)13-9-27/h2-13,16-21H,14-15,22-23H2,1H3
InChIKeyBVWCVUBJALDUAA-UHFFFAOYSA-N
MW537.61 g/mol
LogP7.18
Rot. Bonds11

About N,N-bis[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-(2-methoxyphenoxy)ethanamine

N,N-bis[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-(2-methoxyphenoxy)ethanamine (PubChem CID 19079532) has the molecular formula C33H29F2N3O2 and a molecular weight of 537.61 g/mol. Its IUPAC name is N,N-bis[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-(2-methoxyphenoxy)ethanamine.

Molecular Properties

Compound NameN,N-bis[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-(2-methoxyphenoxy)ethanamine
PubChem CID19079532
Molecular FormulaC33H29F2N3O2
Molecular Weight537.61 g/mol
Exact Mass537.22
IUPAC NameN,N-bis[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-(2-methoxyphenoxy)ethanamine
SMILESCOc1ccccc1OCCN(Cc1cncc(-c2ccc(F)cc2)c1)Cc1cncc(-c2ccc(F)cc2)c1
InChIInChI=1S/C33H29F2N3O2/c1-39-32-4-2-3-5-33(32)40-15-14-38(22-24-16-28(20-36-18-24)26-6-10-30(34)11-7-26)23-25-17-29(21-37-19-25)27-8-12-31(35)13-9-27/h2-13,16-21H,14-15,22-23H2,1H3
InChIKeyBVWCVUBJALDUAA-UHFFFAOYSA-N
XLogP7.18
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.61
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-(2-methoxyphenoxy)ethanamine?
The IUPAC name of N,N-bis[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-(2-methoxyphenoxy)ethanamine (CID 19079532) is N,N-bis[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-(2-methoxyphenoxy)ethanamine.
What is the SMILES notation for N,N-bis[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-(2-methoxyphenoxy)ethanamine?
The canonical SMILES for N,N-bis[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-(2-methoxyphenoxy)ethanamine is COc1ccccc1OCCN(Cc1cncc(-c2ccc(F)cc2)c1)Cc1cncc(-c2ccc(F)cc2)c1.
What is the InChIKey of N,N-bis[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-(2-methoxyphenoxy)ethanamine?
The InChIKey is BVWCVUBJALDUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F2N3O2/c1-39-32-4-2-3-5-33(32)40-15-14-38(22-24-16-28(20-36-18-24)26-6-10-30(34)11-7-26)23-25-17-29(21-37-19-25)27-8-12-31(35)13-9-27/h2-13,16-21H,14-15,22-23H2,1H3.
What are the key properties of N,N-bis[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-(2-methoxyphenoxy)ethanamine?
N,N-bis[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-(2-methoxyphenoxy)ethanamine has a molecular weight of 537.61 g/mol, XLogP of 7.18, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-(2-methoxyphenoxy)ethanamine is sourced from PubChem (CID 19079532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).