(3,4-difluorophenyl)-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone

C28H24F2N4O — CID 42452082

IUPAC(3,4-difluorophenyl)-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)c3ccc(F)c(F)c3)CC2)c1
InChIInChI=1S/C28H24F2N4O/c1-18-3-2-4-21(15-18)23-17-32-27(20-7-11-31-12-8-20)33-26(23)19-9-13-34(14-10-19)28(35)22-5-6-24(29)25(30)16-22/h2-8,11-12,15-17,19H,9-10,13-14H2,1H3
InChIKeyMCKGQHYRRIJPBB-UHFFFAOYSA-N
MW470.52 g/mol
LogP5.81
Rot. Bonds4

About (3,4-difluorophenyl)-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone

(3,4-difluorophenyl)-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 42452082) has the molecular formula C28H24F2N4O and a molecular weight of 470.52 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID42452082
Molecular FormulaC28H24F2N4O
Molecular Weight470.52 g/mol
Exact Mass470.19
IUPAC Name(3,4-difluorophenyl)-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)c3ccc(F)c(F)c3)CC2)c1
InChIInChI=1S/C28H24F2N4O/c1-18-3-2-4-21(15-18)23-17-32-27(20-7-11-31-12-8-20)33-26(23)19-9-13-34(14-10-19)28(35)22-5-6-24(29)25(30)16-22/h2-8,11-12,15-17,19H,9-10,13-14H2,1H3
InChIKeyMCKGQHYRRIJPBB-UHFFFAOYSA-N
XLogP5.81
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone (CID 42452082) is (3,4-difluorophenyl)-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone is Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)c3ccc(F)c(F)c3)CC2)c1.
What is the InChIKey of (3,4-difluorophenyl)-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is MCKGQHYRRIJPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O/c1-18-3-2-4-21(15-18)23-17-32-27(20-7-11-31-12-8-20)33-26(23)19-9-13-34(14-10-19)28(35)22-5-6-24(29)25(30)16-22/h2-8,11-12,15-17,19H,9-10,13-14H2,1H3.
What are the key properties of (3,4-difluorophenyl)-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone?
(3,4-difluorophenyl)-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 470.52 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 42452082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).