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

C28H26F2N4 — CID 29153463

IUPAC4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
SMILESCc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H26F2N4/c1-19-5-2-3-7-23(19)24-16-32-28(21-10-12-31-13-11-21)33-27(24)22-6-4-14-34(18-22)17-20-8-9-25(29)26(30)15-20/h2-3,5,7-13,15-16,22H,4,6,14,17-18H2,1H3/t22-/m0/s1
InChIKeyJMGNWAWVAOAAEZ-QFIPXVFZSA-N
MW456.54 g/mol
LogP6.17
Rot. Bonds5

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

4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine (PubChem CID 29153463) has the molecular formula C28H26F2N4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine.

Molecular Properties

Compound Name4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
PubChem CID29153463
Molecular FormulaC28H26F2N4
Molecular Weight456.54 g/mol
Exact Mass456.21
IUPAC Name4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
SMILESCc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H26F2N4/c1-19-5-2-3-7-23(19)24-16-32-28(21-10-12-31-13-11-21)33-27(24)22-6-4-14-34(18-22)17-20-8-9-25(29)26(30)15-20/h2-3,5,7-13,15-16,22H,4,6,14,17-18H2,1H3/t22-/m0/s1
InChIKeyJMGNWAWVAOAAEZ-QFIPXVFZSA-N
XLogP6.17
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine?
The IUPAC name of 4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine (CID 29153463) is 4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine.
What is the SMILES notation for 4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine?
The canonical SMILES for 4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine is Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1.
What is the InChIKey of 4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine?
The InChIKey is JMGNWAWVAOAAEZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H26F2N4/c1-19-5-2-3-7-23(19)24-16-32-28(21-10-12-31-13-11-21)33-27(24)22-6-4-14-34(18-22)17-20-8-9-25(29)26(30)15-20/h2-3,5,7-13,15-16,22H,4,6,14,17-18H2,1H3/t22-/m0/s1.
What are the key properties of 4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine?
4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine has a molecular weight of 456.54 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine is sourced from PubChem (CID 29153463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).