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

C28H27FN4O — CID 42346963

IUPAC4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine
SMILESCOc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3cccc(F)c3)CC2)c1
InChIInChI=1S/C28H27FN4O/c1-34-25-7-3-5-23(17-25)26-18-31-28(22-8-12-30-13-9-22)32-27(26)21-10-14-33(15-11-21)19-20-4-2-6-24(29)16-20/h2-9,12-13,16-18,21H,10-11,14-15,19H2,1H3
InChIKeyPFDNJVARZMNRQV-UHFFFAOYSA-N
MW454.55 g/mol
LogP5.73
Rot. Bonds6

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

4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine (PubChem CID 42346963) has the molecular formula C28H27FN4O and a molecular weight of 454.55 g/mol. Its IUPAC name is 4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine.

Molecular Properties

Compound Name4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine
PubChem CID42346963
Molecular FormulaC28H27FN4O
Molecular Weight454.55 g/mol
Exact Mass454.22
IUPAC Name4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine
SMILESCOc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3cccc(F)c3)CC2)c1
InChIInChI=1S/C28H27FN4O/c1-34-25-7-3-5-23(17-25)26-18-31-28(22-8-12-30-13-9-22)32-27(26)21-10-14-33(15-11-21)19-20-4-2-6-24(29)16-20/h2-9,12-13,16-18,21H,10-11,14-15,19H2,1H3
InChIKeyPFDNJVARZMNRQV-UHFFFAOYSA-N
XLogP5.73
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine?
The IUPAC name of 4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine (CID 42346963) is 4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine.
What is the SMILES notation for 4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine?
The canonical SMILES for 4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine is COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3cccc(F)c3)CC2)c1.
What is the InChIKey of 4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine?
The InChIKey is PFDNJVARZMNRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O/c1-34-25-7-3-5-23(17-25)26-18-31-28(22-8-12-30-13-9-22)32-27(26)21-10-14-33(15-11-21)19-20-4-2-6-24(29)16-20/h2-9,12-13,16-18,21H,10-11,14-15,19H2,1H3.
What are the key properties of 4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine?
4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine has a molecular weight of 454.55 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine is sourced from PubChem (CID 42346963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).