N-benzyl-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]ethane-1,2-diamine

C25H22F4N4 — CID 59888699

IUPACN-benzyl-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESFc1ccc(-c2[nH]ncc2-c2ccc(NCCNCc3ccccc3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H22F4N4/c26-20-9-6-18(7-10-20)24-21(16-32-33-24)19-8-11-23(22(14-19)25(27,28)29)31-13-12-30-15-17-4-2-1-3-5-17/h1-11,14,16,30-31H,12-13,15H2,(H,32,33)
InChIKeyJGPDPEHYMLGMBX-UHFFFAOYSA-N
MW454.47 g/mol
LogP6.10
Rot. Bonds8

About N-benzyl-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]ethane-1,2-diamine

N-benzyl-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 59888699) has the molecular formula C25H22F4N4 and a molecular weight of 454.47 g/mol. Its IUPAC name is N-benzyl-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-benzyl-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]ethane-1,2-diamine
PubChem CID59888699
Molecular FormulaC25H22F4N4
Molecular Weight454.47 g/mol
Exact Mass454.18
IUPAC NameN-benzyl-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESFc1ccc(-c2[nH]ncc2-c2ccc(NCCNCc3ccccc3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H22F4N4/c26-20-9-6-18(7-10-20)24-21(16-32-33-24)19-8-11-23(22(14-19)25(27,28)29)31-13-12-30-15-17-4-2-1-3-5-17/h1-11,14,16,30-31H,12-13,15H2,(H,32,33)
InChIKeyJGPDPEHYMLGMBX-UHFFFAOYSA-N
XLogP6.10
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.47
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of N-benzyl-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]ethane-1,2-diamine (CID 59888699) is N-benzyl-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N-benzyl-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N-benzyl-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]ethane-1,2-diamine is Fc1ccc(-c2[nH]ncc2-c2ccc(NCCNCc3ccccc3)c(C(F)(F)F)c2)cc1.
What is the InChIKey of N-benzyl-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The InChIKey is JGPDPEHYMLGMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4/c26-20-9-6-18(7-10-20)24-21(16-32-33-24)19-8-11-23(22(14-19)25(27,28)29)31-13-12-30-15-17-4-2-1-3-5-17/h1-11,14,16,30-31H,12-13,15H2,(H,32,33).
What are the key properties of N-benzyl-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]ethane-1,2-diamine?
N-benzyl-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]ethane-1,2-diamine has a molecular weight of 454.47 g/mol, XLogP of 6.10, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 59888699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).