3-N-ethyl-3-N,2,2-trimethyl-1-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1,3-dicarboxamide;bis(2,2,2-trifluoroacetic acid)

C30H50F6N6O6 — CID 131985948

IUPAC3-N-ethyl-3-N,2,2-trimethyl-1-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1,3-dicarboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(C)C(=O)C1CC(c2[nH]ncc2CN(C)CCNC)CC(C(=O)NCCC(C)C)C1(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H48N6O2.2C2HF3O2/c1-9-32(8)25(34)22-15-19(23-20(16-29-30-23)17-31(7)13-12-27-6)14-21(26(22,4)5)24(33)28-11-10-18(2)3;2*3-2(4,5)1(6)7/h16,18-19,21-22,27H,9-15,17H2,1-8H3,(H,28,33)(H,29,30);2*(H,6,7)
InChIKeyJSBWMYSCWCEWMS-UHFFFAOYSA-N
MW704.75 g/mol
LogP4.10
Rot. Bonds12

About 3-N-ethyl-3-N,2,2-trimethyl-1-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1,3-dicarboxamide;bis(2,2,2-trifluoroacetic acid)

3-N-ethyl-3-N,2,2-trimethyl-1-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1,3-dicarboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 131985948) has the molecular formula C30H50F6N6O6 and a molecular weight of 704.75 g/mol. Its IUPAC name is 3-N-ethyl-3-N,2,2-trimethyl-1-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1,3-dicarboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-N-ethyl-3-N,2,2-trimethyl-1-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1,3-dicarboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID131985948
Molecular FormulaC30H50F6N6O6
Molecular Weight704.75 g/mol
Exact Mass704.37
IUPAC Name3-N-ethyl-3-N,2,2-trimethyl-1-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1,3-dicarboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(C)C(=O)C1CC(c2[nH]ncc2CN(C)CCNC)CC(C(=O)NCCC(C)C)C1(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H48N6O2.2C2HF3O2/c1-9-32(8)25(34)22-15-19(23-20(16-29-30-23)17-31(7)13-12-27-6)14-21(26(22,4)5)24(33)28-11-10-18(2)3;2*3-2(4,5)1(6)7/h16,18-19,21-22,27H,9-15,17H2,1-8H3,(H,28,33)(H,29,30);2*(H,6,7)
InChIKeyJSBWMYSCWCEWMS-UHFFFAOYSA-N
XLogP4.10
TPSA167.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.75
LogP ≤ 54.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-N-ethyl-3-N,2,2-trimethyl-1-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1,3-dicarboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-3-N,2,2-trimethyl-1-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1,3-dicarboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-N-ethyl-3-N,2,2-trimethyl-1-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1,3-dicarboxamide;bis(2,2,2-trifluoroacetic acid) (CID 131985948) is 3-N-ethyl-3-N,2,2-trimethyl-1-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1,3-dicarboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-N-ethyl-3-N,2,2-trimethyl-1-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1,3-dicarboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-N-ethyl-3-N,2,2-trimethyl-1-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1,3-dicarboxamide;bis(2,2,2-trifluoroacetic acid) is CCN(C)C(=O)C1CC(c2[nH]ncc2CN(C)CCNC)CC(C(=O)NCCC(C)C)C1(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-N-ethyl-3-N,2,2-trimethyl-1-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1,3-dicarboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JSBWMYSCWCEWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N6O2.2C2HF3O2/c1-9-32(8)25(34)22-15-19(23-20(16-29-30-23)17-31(7)13-12-27-6)14-21(26(22,4)5)24(33)28-11-10-18(2)3;2*3-2(4,5)1(6)7/h16,18-19,21-22,27H,9-15,17H2,1-8H3,(H,28,33)(H,29,30);2*(H,6,7).
What are the key properties of 3-N-ethyl-3-N,2,2-trimethyl-1-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1,3-dicarboxamide;bis(2,2,2-trifluoroacetic acid)?
3-N-ethyl-3-N,2,2-trimethyl-1-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1,3-dicarboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 704.75 g/mol, XLogP of 4.10, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-3-N,2,2-trimethyl-1-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1,3-dicarboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 131985948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).