N,N'-dimethyl-N'-[[3-[4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1-[2-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]methyl]ethane-1,2-diamine

C39H54F6N8O2 — CID 123616956

IUPACN,N'-dimethyl-N'-[[3-[4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1-[2-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]methyl]ethane-1,2-diamine
SMILESCNCCN(C)Cc1cn(CC(C)COc2ccc(-c3[nH]ncc3CN(C)CCNC)cc2C(F)(F)F)nc1-c1ccc(OCCC(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C39H54F6N8O2/c1-26(2)12-17-54-34-10-9-29(19-32(34)38(40,41)42)37-31(23-52(7)16-14-47-5)24-53(50-37)21-27(3)25-55-35-11-8-28(18-33(35)39(43,44)45)36-30(20-48-49-36)22-51(6)15-13-46-4/h8-11,18-20,24,26-27,46-47H,12-17,21-23,25H2,1-7H3,(H,48,49)
InChIKeyIWCMBUHTMOMOAC-UHFFFAOYSA-N
MW780.90 g/mol
LogP7.42
Rot. Bonds21

About N,N'-dimethyl-N'-[[3-[4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1-[2-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]methyl]ethane-1,2-diamine

N,N'-dimethyl-N'-[[3-[4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1-[2-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]methyl]ethane-1,2-diamine (PubChem CID 123616956) has the molecular formula C39H54F6N8O2 and a molecular weight of 780.90 g/mol. Its IUPAC name is N,N'-dimethyl-N'-[[3-[4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1-[2-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-N'-[[3-[4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1-[2-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]methyl]ethane-1,2-diamine
PubChem CID123616956
Molecular FormulaC39H54F6N8O2
Molecular Weight780.90 g/mol
Exact Mass780.43
IUPAC NameN,N'-dimethyl-N'-[[3-[4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1-[2-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]methyl]ethane-1,2-diamine
SMILESCNCCN(C)Cc1cn(CC(C)COc2ccc(-c3[nH]ncc3CN(C)CCNC)cc2C(F)(F)F)nc1-c1ccc(OCCC(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C39H54F6N8O2/c1-26(2)12-17-54-34-10-9-29(19-32(34)38(40,41)42)37-31(23-52(7)16-14-47-5)24-53(50-37)21-27(3)25-55-35-11-8-28(18-33(35)39(43,44)45)36-30(20-48-49-36)22-51(6)15-13-46-4/h8-11,18-20,24,26-27,46-47H,12-17,21-23,25H2,1-7H3,(H,48,49)
InChIKeyIWCMBUHTMOMOAC-UHFFFAOYSA-N
XLogP7.42
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.90
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N,N'-dimethyl-N'-[[3-[4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1-[2-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]methyl]ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N'-[[3-[4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1-[2-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N,N'-dimethyl-N'-[[3-[4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1-[2-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]methyl]ethane-1,2-diamine (CID 123616956) is N,N'-dimethyl-N'-[[3-[4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1-[2-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-dimethyl-N'-[[3-[4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1-[2-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N,N'-dimethyl-N'-[[3-[4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1-[2-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]methyl]ethane-1,2-diamine is CNCCN(C)Cc1cn(CC(C)COc2ccc(-c3[nH]ncc3CN(C)CCNC)cc2C(F)(F)F)nc1-c1ccc(OCCC(C)C)c(C(F)(F)F)c1.
What is the InChIKey of N,N'-dimethyl-N'-[[3-[4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1-[2-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]methyl]ethane-1,2-diamine?
The InChIKey is IWCMBUHTMOMOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54F6N8O2/c1-26(2)12-17-54-34-10-9-29(19-32(34)38(40,41)42)37-31(23-52(7)16-14-47-5)24-53(50-37)21-27(3)25-55-35-11-8-28(18-33(35)39(43,44)45)36-30(20-48-49-36)22-51(6)15-13-46-4/h8-11,18-20,24,26-27,46-47H,12-17,21-23,25H2,1-7H3,(H,48,49).
What are the key properties of N,N'-dimethyl-N'-[[3-[4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1-[2-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]methyl]ethane-1,2-diamine?
N,N'-dimethyl-N'-[[3-[4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1-[2-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]methyl]ethane-1,2-diamine has a molecular weight of 780.90 g/mol, XLogP of 7.42, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N'-[[3-[4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1-[2-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 123616956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).