(2E,4Z)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-2,7-dimethyl-6-oxoocta-2,4-dienamide;(Z)-but-2-ene;ethane;1-[5-[(4E,6E,8Z)-7-fluoro-3,8,9-trimethylundeca-4,6,8-trien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-amine

C46H72F7N7O2 — CID 178058362

IUPAC(2E,4Z)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-2,7-dimethyl-6-oxoocta-2,4-dienamide;(Z)-but-2-ene;ethane;1-[5-[(4E,6E,8Z)-7-fluoro-3,8,9-trimethylundeca-4,6,8-trien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-amine
SMILESC/C(=C\C=C(/C(=O)C(C)C)c1cc(C(F)(F)F)nn1CC(C)(C)N)C(N)=O.C/C=C\C.CC.CC/C(C)=C(C)\C(F)=C/C(=C\C(C)CC)c1cc(C(F)(F)F)nn1CC(C)(C)N
InChIInChI=1S/C22H33F4N3.C18H25F3N4O2.C4H8.C2H6/c1-8-14(3)10-17(11-18(23)16(5)15(4)9-2)19-12-20(22(24,25)26)28-29(19)13-21(6,7)27;1-10(2)15(26)12(7-6-11(3)16(22)27)13-8-14(18(19,20)21)24-25(13)9-17(4,5)23;1-3-4-2;1-2/h10-12,14H,8-9,13,27H2,1-7H3;6-8,10H,9,23H2,1-5H3,(H2,22,27);3-4H,1-2H3;1-2H3/b16-15-,17-10+,18-11+;11-6+,12-7-;4-3-;
InChIKeyCIHKRMZYPSMGSR-TUVHJZBVSA-N
MW888.11 g/mol
LogP11.96
Rot. Bonds15

About (2E,4Z)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-2,7-dimethyl-6-oxoocta-2,4-dienamide;(Z)-but-2-ene;ethane;1-[5-[(4E,6E,8Z)-7-fluoro-3,8,9-trimethylundeca-4,6,8-trien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-amine

(2E,4Z)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-2,7-dimethyl-6-oxoocta-2,4-dienamide;(Z)-but-2-ene;ethane;1-[5-[(4E,6E,8Z)-7-fluoro-3,8,9-trimethylundeca-4,6,8-trien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-amine (PubChem CID 178058362) has the molecular formula C46H72F7N7O2 and a molecular weight of 888.11 g/mol. Its IUPAC name is (2E,4Z)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-2,7-dimethyl-6-oxoocta-2,4-dienamide;(Z)-but-2-ene;ethane;1-[5-[(4E,6E,8Z)-7-fluoro-3,8,9-trimethylundeca-4,6,8-trien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-amine.

Molecular Properties

Compound Name(2E,4Z)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-2,7-dimethyl-6-oxoocta-2,4-dienamide;(Z)-but-2-ene;ethane;1-[5-[(4E,6E,8Z)-7-fluoro-3,8,9-trimethylundeca-4,6,8-trien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-amine
PubChem CID178058362
Molecular FormulaC46H72F7N7O2
Molecular Weight888.11 g/mol
Exact Mass887.56
IUPAC Name(2E,4Z)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-2,7-dimethyl-6-oxoocta-2,4-dienamide;(Z)-but-2-ene;ethane;1-[5-[(4E,6E,8Z)-7-fluoro-3,8,9-trimethylundeca-4,6,8-trien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-amine
SMILESC/C(=C\C=C(/C(=O)C(C)C)c1cc(C(F)(F)F)nn1CC(C)(C)N)C(N)=O.C/C=C\C.CC.CC/C(C)=C(C)\C(F)=C/C(=C\C(C)CC)c1cc(C(F)(F)F)nn1CC(C)(C)N
InChIInChI=1S/C22H33F4N3.C18H25F3N4O2.C4H8.C2H6/c1-8-14(3)10-17(11-18(23)16(5)15(4)9-2)19-12-20(22(24,25)26)28-29(19)13-21(6,7)27;1-10(2)15(26)12(7-6-11(3)16(22)27)13-8-14(18(19,20)21)24-25(13)9-17(4,5)23;1-3-4-2;1-2/h10-12,14H,8-9,13,27H2,1-7H3;6-8,10H,9,23H2,1-5H3,(H2,22,27);3-4H,1-2H3;1-2H3/b16-15-,17-10+,18-11+;11-6+,12-7-;4-3-;
InChIKeyCIHKRMZYPSMGSR-TUVHJZBVSA-N
XLogP11.96
TPSA147.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.11
LogP ≤ 511.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4Z)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-2,7-dimethyl-6-oxoocta-2,4-dienamide;(Z)-but-2-ene;ethane;1-[5-[(4E,6E,8Z)-7-fluoro-3,8,9-trimethylundeca-4,6,8-trien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-amine 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 (2E,4Z)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-2,7-dimethyl-6-oxoocta-2,4-dienamide;(Z)-but-2-ene;ethane;1-[5-[(4E,6E,8Z)-7-fluoro-3,8,9-trimethylundeca-4,6,8-trien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-amine?
The IUPAC name of (2E,4Z)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-2,7-dimethyl-6-oxoocta-2,4-dienamide;(Z)-but-2-ene;ethane;1-[5-[(4E,6E,8Z)-7-fluoro-3,8,9-trimethylundeca-4,6,8-trien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-amine (CID 178058362) is (2E,4Z)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-2,7-dimethyl-6-oxoocta-2,4-dienamide;(Z)-but-2-ene;ethane;1-[5-[(4E,6E,8Z)-7-fluoro-3,8,9-trimethylundeca-4,6,8-trien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-amine.
What is the SMILES notation for (2E,4Z)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-2,7-dimethyl-6-oxoocta-2,4-dienamide;(Z)-but-2-ene;ethane;1-[5-[(4E,6E,8Z)-7-fluoro-3,8,9-trimethylundeca-4,6,8-trien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-amine?
The canonical SMILES for (2E,4Z)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-2,7-dimethyl-6-oxoocta-2,4-dienamide;(Z)-but-2-ene;ethane;1-[5-[(4E,6E,8Z)-7-fluoro-3,8,9-trimethylundeca-4,6,8-trien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-amine is C/C(=C\C=C(/C(=O)C(C)C)c1cc(C(F)(F)F)nn1CC(C)(C)N)C(N)=O.C/C=C\C.CC.CC/C(C)=C(C)\C(F)=C/C(=C\C(C)CC)c1cc(C(F)(F)F)nn1CC(C)(C)N.
What is the InChIKey of (2E,4Z)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-2,7-dimethyl-6-oxoocta-2,4-dienamide;(Z)-but-2-ene;ethane;1-[5-[(4E,6E,8Z)-7-fluoro-3,8,9-trimethylundeca-4,6,8-trien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-amine?
The InChIKey is CIHKRMZYPSMGSR-TUVHJZBVSA-N. The full InChI is InChI=1S/C22H33F4N3.C18H25F3N4O2.C4H8.C2H6/c1-8-14(3)10-17(11-18(23)16(5)15(4)9-2)19-12-20(22(24,25)26)28-29(19)13-21(6,7)27;1-10(2)15(26)12(7-6-11(3)16(22)27)13-8-14(18(19,20)21)24-25(13)9-17(4,5)23;1-3-4-2;1-2/h10-12,14H,8-9,13,27H2,1-7H3;6-8,10H,9,23H2,1-5H3,(H2,22,27);3-4H,1-2H3;1-2H3/b16-15-,17-10+,18-11+;11-6+,12-7-;4-3-;.
What are the key properties of (2E,4Z)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-2,7-dimethyl-6-oxoocta-2,4-dienamide;(Z)-but-2-ene;ethane;1-[5-[(4E,6E,8Z)-7-fluoro-3,8,9-trimethylundeca-4,6,8-trien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-amine?
(2E,4Z)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-2,7-dimethyl-6-oxoocta-2,4-dienamide;(Z)-but-2-ene;ethane;1-[5-[(4E,6E,8Z)-7-fluoro-3,8,9-trimethylundeca-4,6,8-trien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-amine has a molecular weight of 888.11 g/mol, XLogP of 11.96, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-2,7-dimethyl-6-oxoocta-2,4-dienamide;(Z)-but-2-ene;ethane;1-[5-[(4E,6E,8Z)-7-fluoro-3,8,9-trimethylundeca-4,6,8-trien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-amine is sourced from PubChem (CID 178058362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).