1-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-4-piperidin-1-ylpiperidine

C27H32F2N4 — CID 72545822

IUPAC1-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-4-piperidin-1-ylpiperidine
SMILESCc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CN1CCC(N2CCCCC2)CC1
InChIInChI=1S/C27H32F2N4/c1-20-7-3-4-8-24(20)27-21(19-33(30-27)26-10-9-22(28)17-25(26)29)18-31-15-11-23(12-16-31)32-13-5-2-6-14-32/h3-4,7-10,17,19,23H,2,5-6,11-16,18H2,1H3
InChIKeyRAOHADUOFGLVNE-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.58
Rot. Bonds5

About 1-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-4-piperidin-1-ylpiperidine

1-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-4-piperidin-1-ylpiperidine (PubChem CID 72545822) has the molecular formula C27H32F2N4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 1-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-4-piperidin-1-ylpiperidine.

Molecular Properties

Compound Name1-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-4-piperidin-1-ylpiperidine
PubChem CID72545822
Molecular FormulaC27H32F2N4
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name1-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-4-piperidin-1-ylpiperidine
SMILESCc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CN1CCC(N2CCCCC2)CC1
InChIInChI=1S/C27H32F2N4/c1-20-7-3-4-8-24(20)27-21(19-33(30-27)26-10-9-22(28)17-25(26)29)18-31-15-11-23(12-16-31)32-13-5-2-6-14-32/h3-4,7-10,17,19,23H,2,5-6,11-16,18H2,1H3
InChIKeyRAOHADUOFGLVNE-UHFFFAOYSA-N
XLogP5.58
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-4-piperidin-1-ylpiperidine?
The IUPAC name of 1-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-4-piperidin-1-ylpiperidine (CID 72545822) is 1-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-4-piperidin-1-ylpiperidine.
What is the SMILES notation for 1-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-4-piperidin-1-ylpiperidine?
The canonical SMILES for 1-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-4-piperidin-1-ylpiperidine is Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CN1CCC(N2CCCCC2)CC1.
What is the InChIKey of 1-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-4-piperidin-1-ylpiperidine?
The InChIKey is RAOHADUOFGLVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4/c1-20-7-3-4-8-24(20)27-21(19-33(30-27)26-10-9-22(28)17-25(26)29)18-31-15-11-23(12-16-31)32-13-5-2-6-14-32/h3-4,7-10,17,19,23H,2,5-6,11-16,18H2,1H3.
What are the key properties of 1-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-4-piperidin-1-ylpiperidine?
1-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-4-piperidin-1-ylpiperidine has a molecular weight of 450.58 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-4-piperidin-1-ylpiperidine is sourced from PubChem (CID 72545822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).