N'-[[5-[(5Z)-6-fluoro-5-(3-methylbutylidene)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine

C20H28F4N4 — CID 163490722

IUPACN'-[[5-[(5Z)-6-fluoro-5-(3-methylbutylidene)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)Cc1cn[nH]c1C1=CC(C(F)(F)F)=C/C(=C/CC(C)C)C1F
InChIInChI=1S/C20H28F4N4/c1-13(2)5-6-14-9-16(20(22,23)24)10-17(18(14)21)19-15(11-26-27-19)12-28(4)8-7-25-3/h6,9-11,13,18,25H,5,7-8,12H2,1-4H3,(H,26,27)/b14-6-
InChIKeyCMJQAJSCUMTJFV-NSIKDUERSA-N
MW400.46 g/mol
LogP4.26
Rot. Bonds8

About N'-[[5-[(5Z)-6-fluoro-5-(3-methylbutylidene)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine

N'-[[5-[(5Z)-6-fluoro-5-(3-methylbutylidene)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 163490722) has the molecular formula C20H28F4N4 and a molecular weight of 400.46 g/mol. Its IUPAC name is N'-[[5-[(5Z)-6-fluoro-5-(3-methylbutylidene)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[5-[(5Z)-6-fluoro-5-(3-methylbutylidene)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
PubChem CID163490722
Molecular FormulaC20H28F4N4
Molecular Weight400.46 g/mol
Exact Mass400.23
IUPAC NameN'-[[5-[(5Z)-6-fluoro-5-(3-methylbutylidene)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)Cc1cn[nH]c1C1=CC(C(F)(F)F)=C/C(=C/CC(C)C)C1F
InChIInChI=1S/C20H28F4N4/c1-13(2)5-6-14-9-16(20(22,23)24)10-17(18(14)21)19-15(11-26-27-19)12-28(4)8-7-25-3/h6,9-11,13,18,25H,5,7-8,12H2,1-4H3,(H,26,27)/b14-6-
InChIKeyCMJQAJSCUMTJFV-NSIKDUERSA-N
XLogP4.26
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-[[5-[(5Z)-6-fluoro-5-(3-methylbutylidene)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[[5-[(5Z)-6-fluoro-5-(3-methylbutylidene)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine (CID 163490722) is N'-[[5-[(5Z)-6-fluoro-5-(3-methylbutylidene)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[[5-[(5Z)-6-fluoro-5-(3-methylbutylidene)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[[5-[(5Z)-6-fluoro-5-(3-methylbutylidene)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine is CNCCN(C)Cc1cn[nH]c1C1=CC(C(F)(F)F)=C/C(=C/CC(C)C)C1F.
What is the InChIKey of N'-[[5-[(5Z)-6-fluoro-5-(3-methylbutylidene)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is CMJQAJSCUMTJFV-NSIKDUERSA-N. The full InChI is InChI=1S/C20H28F4N4/c1-13(2)5-6-14-9-16(20(22,23)24)10-17(18(14)21)19-15(11-26-27-19)12-28(4)8-7-25-3/h6,9-11,13,18,25H,5,7-8,12H2,1-4H3,(H,26,27)/b14-6-.
What are the key properties of N'-[[5-[(5Z)-6-fluoro-5-(3-methylbutylidene)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
N'-[[5-[(5Z)-6-fluoro-5-(3-methylbutylidene)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 400.46 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-[(5Z)-6-fluoro-5-(3-methylbutylidene)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 163490722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).