N'-[[3-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine

C44H74F6N8O4 — CID 161224755

IUPACN'-[[3-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCCC1(COCC(F)(F)F)CCC(c2c(CN(C)CCNC)nn3c2COCC3)CC1.CCC1(COCC(F)(F)F)CCC(c2c(CN(C)CCNC)nn3c2COCC3)CC1
InChIInChI=1S/2C22H37F3N4O2/c2*1-4-21(15-31-16-22(23,24)25)7-5-17(6-8-21)20-18(13-28(3)10-9-26-2)27-29-11-12-30-14-19(20)29/h2*17,26H,4-16H2,1-3H3
InChIKeyUXYWHWNHRLEZFW-UHFFFAOYSA-N
MW893.12 g/mol
LogP7.39
Rot. Bonds20

About N'-[[3-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine

N'-[[3-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 161224755) has the molecular formula C44H74F6N8O4 and a molecular weight of 893.12 g/mol. Its IUPAC name is N'-[[3-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[3-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
PubChem CID161224755
Molecular FormulaC44H74F6N8O4
Molecular Weight893.12 g/mol
Exact Mass892.57
IUPAC NameN'-[[3-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCCC1(COCC(F)(F)F)CCC(c2c(CN(C)CCNC)nn3c2COCC3)CC1.CCC1(COCC(F)(F)F)CCC(c2c(CN(C)CCNC)nn3c2COCC3)CC1
InChIInChI=1S/2C22H37F3N4O2/c2*1-4-21(15-31-16-22(23,24)25)7-5-17(6-8-21)20-18(13-28(3)10-9-26-2)27-29-11-12-30-14-19(20)29/h2*17,26H,4-16H2,1-3H3
InChIKeyUXYWHWNHRLEZFW-UHFFFAOYSA-N
XLogP7.39
TPSA103.10 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.12
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N'-[[3-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[[3-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[[3-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine (CID 161224755) is N'-[[3-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[[3-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[[3-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine is CCC1(COCC(F)(F)F)CCC(c2c(CN(C)CCNC)nn3c2COCC3)CC1.CCC1(COCC(F)(F)F)CCC(c2c(CN(C)CCNC)nn3c2COCC3)CC1.
What is the InChIKey of N'-[[3-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is UXYWHWNHRLEZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H37F3N4O2/c2*1-4-21(15-31-16-22(23,24)25)7-5-17(6-8-21)20-18(13-28(3)10-9-26-2)27-29-11-12-30-14-19(20)29/h2*17,26H,4-16H2,1-3H3.
What are the key properties of N'-[[3-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
N'-[[3-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 893.12 g/mol, XLogP of 7.39, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 161224755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).