4-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine

C28H27FN4 — CID 45217503

IUPAC4-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
SMILESCc1ccccc1-c1cnc(-c2ccncc2)nc1C1CCCN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C28H27FN4/c1-20-5-2-3-7-25(20)26-17-31-28(22-12-14-30-15-13-22)32-27(26)23-6-4-16-33(19-23)18-21-8-10-24(29)11-9-21/h2-3,5,7-15,17,23H,4,6,16,18-19H2,1H3
InChIKeyGUBFSFLASPJZJT-UHFFFAOYSA-N
MW438.55 g/mol
LogP6.03
Rot. Bonds5

About 4-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine

4-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine (PubChem CID 45217503) has the molecular formula C28H27FN4 and a molecular weight of 438.55 g/mol. Its IUPAC name is 4-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine.

Molecular Properties

Compound Name4-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
PubChem CID45217503
Molecular FormulaC28H27FN4
Molecular Weight438.55 g/mol
Exact Mass438.22
IUPAC Name4-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
SMILESCc1ccccc1-c1cnc(-c2ccncc2)nc1C1CCCN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C28H27FN4/c1-20-5-2-3-7-25(20)26-17-31-28(22-12-14-30-15-13-22)32-27(26)23-6-4-16-33(19-23)18-21-8-10-24(29)11-9-21/h2-3,5,7-15,17,23H,4,6,16,18-19H2,1H3
InChIKeyGUBFSFLASPJZJT-UHFFFAOYSA-N
XLogP6.03
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine?
The IUPAC name of 4-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine (CID 45217503) is 4-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine.
What is the SMILES notation for 4-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine?
The canonical SMILES for 4-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine is Cc1ccccc1-c1cnc(-c2ccncc2)nc1C1CCCN(Cc2ccc(F)cc2)C1.
What is the InChIKey of 4-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine?
The InChIKey is GUBFSFLASPJZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4/c1-20-5-2-3-7-25(20)26-17-31-28(22-12-14-30-15-13-22)32-27(26)23-6-4-16-33(19-23)18-21-8-10-24(29)11-9-21/h2-3,5,7-15,17,23H,4,6,16,18-19H2,1H3.
What are the key properties of 4-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine?
4-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine has a molecular weight of 438.55 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine is sourced from PubChem (CID 45217503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).