[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone

C31H30F2N4O2 — CID 11409946

IUPAC[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
SMILESCN(Cc1ccccc1)c1ncc(C(=O)N2CCCCC2C(O)c2ccc(F)c(F)c2)c(-c2ccccc2)n1
InChIInChI=1S/C31H30F2N4O2/c1-36(20-21-10-4-2-5-11-21)31-34-19-24(28(35-31)22-12-6-3-7-13-22)30(39)37-17-9-8-14-27(37)29(38)23-15-16-25(32)26(33)18-23/h2-7,10-13,15-16,18-19,27,29,38H,8-9,14,17,20H2,1H3
InChIKeyQDBQZHCDWLKAED-UHFFFAOYSA-N
MW528.60 g/mol
LogP5.79
Rot. Bonds7

About [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone

[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone (PubChem CID 11409946) has the molecular formula C31H30F2N4O2 and a molecular weight of 528.60 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
PubChem CID11409946
Molecular FormulaC31H30F2N4O2
Molecular Weight528.60 g/mol
Exact Mass528.23
IUPAC Name[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
SMILESCN(Cc1ccccc1)c1ncc(C(=O)N2CCCCC2C(O)c2ccc(F)c(F)c2)c(-c2ccccc2)n1
InChIInChI=1S/C31H30F2N4O2/c1-36(20-21-10-4-2-5-11-21)31-34-19-24(28(35-31)22-12-6-3-7-13-22)30(39)37-17-9-8-14-27(37)29(38)23-15-16-25(32)26(33)18-23/h2-7,10-13,15-16,18-19,27,29,38H,8-9,14,17,20H2,1H3
InChIKeyQDBQZHCDWLKAED-UHFFFAOYSA-N
XLogP5.79
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone?
The IUPAC name of [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone (CID 11409946) is [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone.
What is the SMILES notation for [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone?
The canonical SMILES for [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone is CN(Cc1ccccc1)c1ncc(C(=O)N2CCCCC2C(O)c2ccc(F)c(F)c2)c(-c2ccccc2)n1.
What is the InChIKey of [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone?
The InChIKey is QDBQZHCDWLKAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4O2/c1-36(20-21-10-4-2-5-11-21)31-34-19-24(28(35-31)22-12-6-3-7-13-22)30(39)37-17-9-8-14-27(37)29(38)23-15-16-25(32)26(33)18-23/h2-7,10-13,15-16,18-19,27,29,38H,8-9,14,17,20H2,1H3.
What are the key properties of [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone?
[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone has a molecular weight of 528.60 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 11409946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).