N,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine

C17H29F3N4O — CID 118971417

IUPACN,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
SMILESCNCCN(C)Cc1cn[nH]c1C1CCC(COCC(F)(F)F)CC1
InChIInChI=1S/C17H29F3N4O/c1-21-7-8-24(2)10-15-9-22-23-16(15)14-5-3-13(4-6-14)11-25-12-17(18,19)20/h9,13-14,21H,3-8,10-12H2,1-2H3,(H,22,23)
InChIKeyZXBUQMZSPGKMFR-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.91
Rot. Bonds9

About N,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine

N,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine (PubChem CID 118971417) has the molecular formula C17H29F3N4O and a molecular weight of 362.44 g/mol. Its IUPAC name is N,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
PubChem CID118971417
Molecular FormulaC17H29F3N4O
Molecular Weight362.44 g/mol
Exact Mass362.23
IUPAC NameN,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
SMILESCNCCN(C)Cc1cn[nH]c1C1CCC(COCC(F)(F)F)CC1
InChIInChI=1S/C17H29F3N4O/c1-21-7-8-24(2)10-15-9-22-23-16(15)14-5-3-13(4-6-14)11-25-12-17(18,19)20/h9,13-14,21H,3-8,10-12H2,1-2H3,(H,22,23)
InChIKeyZXBUQMZSPGKMFR-UHFFFAOYSA-N
XLogP2.91
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine (CID 118971417) is N,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine is CNCCN(C)Cc1cn[nH]c1C1CCC(COCC(F)(F)F)CC1.
What is the InChIKey of N,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
The InChIKey is ZXBUQMZSPGKMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3N4O/c1-21-7-8-24(2)10-15-9-22-23-16(15)14-5-3-13(4-6-14)11-25-12-17(18,19)20/h9,13-14,21H,3-8,10-12H2,1-2H3,(H,22,23).
What are the key properties of N,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
N,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine has a molecular weight of 362.44 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 118971417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).