3-[4-[[4-[3,4-difluoro-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]phenol

C38H38F2N4O4 — CID 142818238

IUPAC3-[4-[[4-[3,4-difluoro-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]phenol
SMILESCOc1cc(-c2cncc(CN(c3ccc(F)c(F)c3)C3CCN(Cc4ccnc(-c5cccc(O)c5)c4)CC3)c2)cc(OC)c1OC
InChIInChI=1S/C38H38F2N4O4/c1-46-36-18-28(19-37(47-2)38(36)48-3)29-15-26(21-41-22-29)24-44(31-7-8-33(39)34(40)20-31)30-10-13-43(14-11-30)23-25-9-12-42-35(16-25)27-5-4-6-32(45)17-27/h4-9,12,15-22,30,45H,10-11,13-14,23-24H2,1-3H3
InChIKeyVWMYQAMZRQZGFH-UHFFFAOYSA-N
MW652.74 g/mol
LogP7.49
Rot. Bonds11

About 3-[4-[[4-[3,4-difluoro-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]phenol

3-[4-[[4-[3,4-difluoro-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]phenol (PubChem CID 142818238) has the molecular formula C38H38F2N4O4 and a molecular weight of 652.74 g/mol. Its IUPAC name is 3-[4-[[4-[3,4-difluoro-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]phenol.

Molecular Properties

Compound Name3-[4-[[4-[3,4-difluoro-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]phenol
PubChem CID142818238
Molecular FormulaC38H38F2N4O4
Molecular Weight652.74 g/mol
Exact Mass652.29
IUPAC Name3-[4-[[4-[3,4-difluoro-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]phenol
SMILESCOc1cc(-c2cncc(CN(c3ccc(F)c(F)c3)C3CCN(Cc4ccnc(-c5cccc(O)c5)c4)CC3)c2)cc(OC)c1OC
InChIInChI=1S/C38H38F2N4O4/c1-46-36-18-28(19-37(47-2)38(36)48-3)29-15-26(21-41-22-29)24-44(31-7-8-33(39)34(40)20-31)30-10-13-43(14-11-30)23-25-9-12-42-35(16-25)27-5-4-6-32(45)17-27/h4-9,12,15-22,30,45H,10-11,13-14,23-24H2,1-3H3
InChIKeyVWMYQAMZRQZGFH-UHFFFAOYSA-N
XLogP7.49
TPSA80.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.74
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-[[4-[3,4-difluoro-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]phenol with MolForge

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Related Compounds

(+)-Cycleatjehenine
CID 44559029
(+)-Cycleatjehine
CID 44559030
2,4-Bis(3,4,5-trimethoxyphenyl)pyridine
CID 90670570
7-Methoxy-1-(3,4,5-trimethoxyphenyl)isoquinoline
CID 146562808
7-Methoxy-1-(3,4,5-trimethoxyphenyl)isoquinolin-6-ol
CID 146562811
3-[2-(4-Fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]pyridine
CID 3367461
2-Methoxy-5-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]phenol
CID 10915556
6,7,8-Trimethoxy-2-methyl-1-[[2-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
CID 23630790
1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-4-amine;hydrochloride
CID 44528926
(1R)-2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]-1-(8-fluoro-6-methoxyquinolin-4-yl)ethanol
CID 44536340
(E)-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[6-(3-hydroxy-4-pyridin-2-ylphenoxy)-3-pyridinyl]prop-2-enamide
CID 156012115
ALK2 inhibitor M4K2127
CID 156017551

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[3,4-difluoro-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]phenol?
The IUPAC name of 3-[4-[[4-[3,4-difluoro-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]phenol (CID 142818238) is 3-[4-[[4-[3,4-difluoro-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]phenol.
What is the SMILES notation for 3-[4-[[4-[3,4-difluoro-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]phenol?
The canonical SMILES for 3-[4-[[4-[3,4-difluoro-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]phenol is COc1cc(-c2cncc(CN(c3ccc(F)c(F)c3)C3CCN(Cc4ccnc(-c5cccc(O)c5)c4)CC3)c2)cc(OC)c1OC.
What is the InChIKey of 3-[4-[[4-[3,4-difluoro-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]phenol?
The InChIKey is VWMYQAMZRQZGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F2N4O4/c1-46-36-18-28(19-37(47-2)38(36)48-3)29-15-26(21-41-22-29)24-44(31-7-8-33(39)34(40)20-31)30-10-13-43(14-11-30)23-25-9-12-42-35(16-25)27-5-4-6-32(45)17-27/h4-9,12,15-22,30,45H,10-11,13-14,23-24H2,1-3H3.
What are the key properties of 3-[4-[[4-[3,4-difluoro-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]phenol?
3-[4-[[4-[3,4-difluoro-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]phenol has a molecular weight of 652.74 g/mol, XLogP of 7.49, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[3,4-difluoro-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]phenol is sourced from PubChem (CID 142818238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).