1-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]-[4-(4-fluorophenyl)phenyl]methyl]-4-methylpiperazine

C27H25F3N4 — CID 69362476

IUPAC1-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]-[4-(4-fluorophenyl)phenyl]methyl]-4-methylpiperazine
SMILESCN1CCN(C(c2ccc(-c3ccc(F)cc3)cc2)c2cn[nH]c2-c2c(F)cccc2F)CC1
InChIInChI=1S/C27H25F3N4/c1-33-13-15-34(16-14-33)27(20-7-5-18(6-8-20)19-9-11-21(28)12-10-19)22-17-31-32-26(22)25-23(29)3-2-4-24(25)30/h2-12,17,27H,13-16H2,1H3,(H,31,32)
InChIKeyXXDSBKWBFCOTFW-UHFFFAOYSA-N
MW462.52 g/mol
LogP5.50
Rot. Bonds5

About 1-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]-[4-(4-fluorophenyl)phenyl]methyl]-4-methylpiperazine

1-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]-[4-(4-fluorophenyl)phenyl]methyl]-4-methylpiperazine (PubChem CID 69362476) has the molecular formula C27H25F3N4 and a molecular weight of 462.52 g/mol. Its IUPAC name is 1-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]-[4-(4-fluorophenyl)phenyl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]-[4-(4-fluorophenyl)phenyl]methyl]-4-methylpiperazine
PubChem CID69362476
Molecular FormulaC27H25F3N4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name1-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]-[4-(4-fluorophenyl)phenyl]methyl]-4-methylpiperazine
SMILESCN1CCN(C(c2ccc(-c3ccc(F)cc3)cc2)c2cn[nH]c2-c2c(F)cccc2F)CC1
InChIInChI=1S/C27H25F3N4/c1-33-13-15-34(16-14-33)27(20-7-5-18(6-8-20)19-9-11-21(28)12-10-19)22-17-31-32-26(22)25-23(29)3-2-4-24(25)30/h2-12,17,27H,13-16H2,1H3,(H,31,32)
InChIKeyXXDSBKWBFCOTFW-UHFFFAOYSA-N
XLogP5.50
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]-[4-(4-fluorophenyl)phenyl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]-[4-(4-fluorophenyl)phenyl]methyl]-4-methylpiperazine (CID 69362476) is 1-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]-[4-(4-fluorophenyl)phenyl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]-[4-(4-fluorophenyl)phenyl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]-[4-(4-fluorophenyl)phenyl]methyl]-4-methylpiperazine is CN1CCN(C(c2ccc(-c3ccc(F)cc3)cc2)c2cn[nH]c2-c2c(F)cccc2F)CC1.
What is the InChIKey of 1-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]-[4-(4-fluorophenyl)phenyl]methyl]-4-methylpiperazine?
The InChIKey is XXDSBKWBFCOTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4/c1-33-13-15-34(16-14-33)27(20-7-5-18(6-8-20)19-9-11-21(28)12-10-19)22-17-31-32-26(22)25-23(29)3-2-4-24(25)30/h2-12,17,27H,13-16H2,1H3,(H,31,32).
What are the key properties of 1-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]-[4-(4-fluorophenyl)phenyl]methyl]-4-methylpiperazine?
1-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]-[4-(4-fluorophenyl)phenyl]methyl]-4-methylpiperazine has a molecular weight of 462.52 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]-[4-(4-fluorophenyl)phenyl]methyl]-4-methylpiperazine is sourced from PubChem (CID 69362476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).