N-[(4-fluorophenyl)methyl]-2-[2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide

C31H29FN4O2 — CID 42372211

IUPACN-[(4-fluorophenyl)methyl]-2-[2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide
SMILESO=C(COc1ccc(-c2ncccn2)cc1CN1CC=C(c2ccccc2)CC1)NCc1ccc(F)cc1
InChIInChI=1S/C31H29FN4O2/c32-28-10-7-23(8-11-28)20-35-30(37)22-38-29-12-9-26(31-33-15-4-16-34-31)19-27(29)21-36-17-13-25(14-18-36)24-5-2-1-3-6-24/h1-13,15-16,19H,14,17-18,20-22H2,(H,35,37)
InChIKeyWYZLVGXQLRCXJU-UHFFFAOYSA-N
MW508.60 g/mol
LogP5.27
Rot. Bonds9

About N-[(4-fluorophenyl)methyl]-2-[2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide

N-[(4-fluorophenyl)methyl]-2-[2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide (PubChem CID 42372211) has the molecular formula C31H29FN4O2 and a molecular weight of 508.60 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide
PubChem CID42372211
Molecular FormulaC31H29FN4O2
Molecular Weight508.60 g/mol
Exact Mass508.23
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide
SMILESO=C(COc1ccc(-c2ncccn2)cc1CN1CC=C(c2ccccc2)CC1)NCc1ccc(F)cc1
InChIInChI=1S/C31H29FN4O2/c32-28-10-7-23(8-11-28)20-35-30(37)22-38-29-12-9-26(31-33-15-4-16-34-31)19-27(29)21-36-17-13-25(14-18-36)24-5-2-1-3-6-24/h1-13,15-16,19H,14,17-18,20-22H2,(H,35,37)
InChIKeyWYZLVGXQLRCXJU-UHFFFAOYSA-N
XLogP5.27
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.60
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide (CID 42372211) is N-[(4-fluorophenyl)methyl]-2-[2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide is O=C(COc1ccc(-c2ncccn2)cc1CN1CC=C(c2ccccc2)CC1)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide?
The InChIKey is WYZLVGXQLRCXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O2/c32-28-10-7-23(8-11-28)20-35-30(37)22-38-29-12-9-26(31-33-15-4-16-34-31)19-27(29)21-36-17-13-25(14-18-36)24-5-2-1-3-6-24/h1-13,15-16,19H,14,17-18,20-22H2,(H,35,37).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide?
N-[(4-fluorophenyl)methyl]-2-[2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide has a molecular weight of 508.60 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide is sourced from PubChem (CID 42372211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).