ethane;3-(3-ethylcyclohexa-1,5-dien-1-yl)-2-methyl-N-[2-methyl-1-[5-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide

C33H57F3N4O — CID 178058056

IUPACethane;3-(3-ethylcyclohexa-1,5-dien-1-yl)-2-methyl-N-[2-methyl-1-[5-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide
SMILESCC.CC.CC.CC/C=C/C(=C\NC)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)C(C)CC1=CC(CC)CC=C1
InChIInChI=1S/C27H39F3N4O.3C2H6/c1-7-9-13-22(17-31-6)23-16-24(27(28,29)30)33-34(23)18-26(4,5)32-25(35)19(3)14-21-12-10-11-20(8-2)15-21;3*1-2/h9-10,12-13,15-17,19-20,31H,7-8,11,14,18H2,1-6H3,(H,32,35);3*1-2H3/b13-9+,22-17+;;;
InChIKeyNRIVYPQUFJRNNT-JKDOOMOJSA-N
MW582.84 g/mol
LogP9.34
Rot. Bonds11

About ethane;3-(3-ethylcyclohexa-1,5-dien-1-yl)-2-methyl-N-[2-methyl-1-[5-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide

ethane;3-(3-ethylcyclohexa-1,5-dien-1-yl)-2-methyl-N-[2-methyl-1-[5-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide (PubChem CID 178058056) has the molecular formula C33H57F3N4O and a molecular weight of 582.84 g/mol. Its IUPAC name is ethane;3-(3-ethylcyclohexa-1,5-dien-1-yl)-2-methyl-N-[2-methyl-1-[5-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide.

Molecular Properties

Compound Nameethane;3-(3-ethylcyclohexa-1,5-dien-1-yl)-2-methyl-N-[2-methyl-1-[5-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide
PubChem CID178058056
Molecular FormulaC33H57F3N4O
Molecular Weight582.84 g/mol
Exact Mass582.45
IUPAC Nameethane;3-(3-ethylcyclohexa-1,5-dien-1-yl)-2-methyl-N-[2-methyl-1-[5-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide
SMILESCC.CC.CC.CC/C=C/C(=C\NC)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)C(C)CC1=CC(CC)CC=C1
InChIInChI=1S/C27H39F3N4O.3C2H6/c1-7-9-13-22(17-31-6)23-16-24(27(28,29)30)33-34(23)18-26(4,5)32-25(35)19(3)14-21-12-10-11-20(8-2)15-21;3*1-2/h9-10,12-13,15-17,19-20,31H,7-8,11,14,18H2,1-6H3,(H,32,35);3*1-2H3/b13-9+,22-17+;;;
InChIKeyNRIVYPQUFJRNNT-JKDOOMOJSA-N
XLogP9.34
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.84
LogP ≤ 59.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;3-(3-ethylcyclohexa-1,5-dien-1-yl)-2-methyl-N-[2-methyl-1-[5-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide 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 ethane;3-(3-ethylcyclohexa-1,5-dien-1-yl)-2-methyl-N-[2-methyl-1-[5-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide?
The IUPAC name of ethane;3-(3-ethylcyclohexa-1,5-dien-1-yl)-2-methyl-N-[2-methyl-1-[5-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide (CID 178058056) is ethane;3-(3-ethylcyclohexa-1,5-dien-1-yl)-2-methyl-N-[2-methyl-1-[5-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide.
What is the SMILES notation for ethane;3-(3-ethylcyclohexa-1,5-dien-1-yl)-2-methyl-N-[2-methyl-1-[5-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide?
The canonical SMILES for ethane;3-(3-ethylcyclohexa-1,5-dien-1-yl)-2-methyl-N-[2-methyl-1-[5-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide is CC.CC.CC.CC/C=C/C(=C\NC)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)C(C)CC1=CC(CC)CC=C1.
What is the InChIKey of ethane;3-(3-ethylcyclohexa-1,5-dien-1-yl)-2-methyl-N-[2-methyl-1-[5-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide?
The InChIKey is NRIVYPQUFJRNNT-JKDOOMOJSA-N. The full InChI is InChI=1S/C27H39F3N4O.3C2H6/c1-7-9-13-22(17-31-6)23-16-24(27(28,29)30)33-34(23)18-26(4,5)32-25(35)19(3)14-21-12-10-11-20(8-2)15-21;3*1-2/h9-10,12-13,15-17,19-20,31H,7-8,11,14,18H2,1-6H3,(H,32,35);3*1-2H3/b13-9+,22-17+;;;.
What are the key properties of ethane;3-(3-ethylcyclohexa-1,5-dien-1-yl)-2-methyl-N-[2-methyl-1-[5-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide?
ethane;3-(3-ethylcyclohexa-1,5-dien-1-yl)-2-methyl-N-[2-methyl-1-[5-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide has a molecular weight of 582.84 g/mol, XLogP of 9.34, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(3-ethylcyclohexa-1,5-dien-1-yl)-2-methyl-N-[2-methyl-1-[5-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide is sourced from PubChem (CID 178058056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).