N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-[(4-methylpiperidin-1-yl)methyl]aniline

C25H31FN4 — CID 46951838

IUPACN-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-[(4-methylpiperidin-1-yl)methyl]aniline
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CNc1ccc(CN2CCC(C)CC2)cc1
InChIInChI=1S/C25H31FN4/c1-18-12-14-29(15-13-18)17-21-4-8-23(9-5-21)27-16-25-19(2)28-30(20(25)3)24-10-6-22(26)7-11-24/h4-11,18,27H,12-17H2,1-3H3
InChIKeyBCBNMIUYEOMYLU-UHFFFAOYSA-N
MW406.55 g/mol
LogP5.47
Rot. Bonds6

About N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-[(4-methylpiperidin-1-yl)methyl]aniline

N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-[(4-methylpiperidin-1-yl)methyl]aniline (PubChem CID 46951838) has the molecular formula C25H31FN4 and a molecular weight of 406.55 g/mol. Its IUPAC name is N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-[(4-methylpiperidin-1-yl)methyl]aniline.

Molecular Properties

Compound NameN-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-[(4-methylpiperidin-1-yl)methyl]aniline
PubChem CID46951838
Molecular FormulaC25H31FN4
Molecular Weight406.55 g/mol
Exact Mass406.25
IUPAC NameN-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-[(4-methylpiperidin-1-yl)methyl]aniline
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CNc1ccc(CN2CCC(C)CC2)cc1
InChIInChI=1S/C25H31FN4/c1-18-12-14-29(15-13-18)17-21-4-8-23(9-5-21)27-16-25-19(2)28-30(20(25)3)24-10-6-22(26)7-11-24/h4-11,18,27H,12-17H2,1-3H3
InChIKeyBCBNMIUYEOMYLU-UHFFFAOYSA-N
XLogP5.47
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-[(4-methylpiperidin-1-yl)methyl]aniline?
The IUPAC name of N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-[(4-methylpiperidin-1-yl)methyl]aniline (CID 46951838) is N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-[(4-methylpiperidin-1-yl)methyl]aniline.
What is the SMILES notation for N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-[(4-methylpiperidin-1-yl)methyl]aniline?
The canonical SMILES for N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-[(4-methylpiperidin-1-yl)methyl]aniline is Cc1nn(-c2ccc(F)cc2)c(C)c1CNc1ccc(CN2CCC(C)CC2)cc1.
What is the InChIKey of N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-[(4-methylpiperidin-1-yl)methyl]aniline?
The InChIKey is BCBNMIUYEOMYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4/c1-18-12-14-29(15-13-18)17-21-4-8-23(9-5-21)27-16-25-19(2)28-30(20(25)3)24-10-6-22(26)7-11-24/h4-11,18,27H,12-17H2,1-3H3.
What are the key properties of N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-[(4-methylpiperidin-1-yl)methyl]aniline?
N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-[(4-methylpiperidin-1-yl)methyl]aniline has a molecular weight of 406.55 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-[(4-methylpiperidin-1-yl)methyl]aniline is sourced from PubChem (CID 46951838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).