4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine

C28H26F2N4O — CID 26359516

IUPAC4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine
SMILESCOc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3ccc(F)c(F)c3)CC2)c1
InChIInChI=1S/C28H26F2N4O/c1-35-23-4-2-3-22(16-23)24-17-32-28(21-7-11-31-12-8-21)33-27(24)20-9-13-34(14-10-20)18-19-5-6-25(29)26(30)15-19/h2-8,11-12,15-17,20H,9-10,13-14,18H2,1H3
InChIKeyJZOUJZSYMDMCMM-UHFFFAOYSA-N
MW472.54 g/mol
LogP5.87
Rot. Bonds6

About 4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine

4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine (PubChem CID 26359516) has the molecular formula C28H26F2N4O and a molecular weight of 472.54 g/mol. Its IUPAC name is 4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine.

Molecular Properties

Compound Name4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine
PubChem CID26359516
Molecular FormulaC28H26F2N4O
Molecular Weight472.54 g/mol
Exact Mass472.21
IUPAC Name4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine
SMILESCOc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3ccc(F)c(F)c3)CC2)c1
InChIInChI=1S/C28H26F2N4O/c1-35-23-4-2-3-22(16-23)24-17-32-28(21-7-11-31-12-8-21)33-27(24)20-9-13-34(14-10-20)18-19-5-6-25(29)26(30)15-19/h2-8,11-12,15-17,20H,9-10,13-14,18H2,1H3
InChIKeyJZOUJZSYMDMCMM-UHFFFAOYSA-N
XLogP5.87
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine?
The IUPAC name of 4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine (CID 26359516) is 4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine.
What is the SMILES notation for 4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine?
The canonical SMILES for 4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine is COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3ccc(F)c(F)c3)CC2)c1.
What is the InChIKey of 4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine?
The InChIKey is JZOUJZSYMDMCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O/c1-35-23-4-2-3-22(16-23)24-17-32-28(21-7-11-31-12-8-21)33-27(24)20-9-13-34(14-10-20)18-19-5-6-25(29)26(30)15-19/h2-8,11-12,15-17,20H,9-10,13-14,18H2,1H3.
What are the key properties of 4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine?
4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine has a molecular weight of 472.54 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine is sourced from PubChem (CID 26359516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).