4-[(1Z)-1-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]-3-(trifluoromethyl)buta-1,3-dienyl]-N,N-dimethylcyclohepta-1,3,6-triene-1-carboxamide

C24H29F3N2O — CID 143533929

IUPAC4-[(1Z)-1-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]-3-(trifluoromethyl)buta-1,3-dienyl]-N,N-dimethylcyclohepta-1,3,6-triene-1-carboxamide
SMILESC=C/C(=C\C=C/C)CN(C)/C(=C\C(=C)C(F)(F)F)C1=CC=C(C(=O)N(C)C)C=CC1
InChIInChI=1S/C24H29F3N2O/c1-7-9-11-19(8-2)17-29(6)22(16-18(3)24(25,26)27)20-12-10-13-21(15-14-20)23(30)28(4)5/h7-11,13-16H,2-3,12,17H2,1,4-6H3/b9-7-,19-11+,22-16-
InChIKeyMGRUYLOCTZXSCL-SDYFFBDXSA-N
MW418.50 g/mol
LogP5.51
Rot. Bonds8

About 4-[(1Z)-1-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]-3-(trifluoromethyl)buta-1,3-dienyl]-N,N-dimethylcyclohepta-1,3,6-triene-1-carboxamide

4-[(1Z)-1-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]-3-(trifluoromethyl)buta-1,3-dienyl]-N,N-dimethylcyclohepta-1,3,6-triene-1-carboxamide (PubChem CID 143533929) has the molecular formula C24H29F3N2O and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-[(1Z)-1-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]-3-(trifluoromethyl)buta-1,3-dienyl]-N,N-dimethylcyclohepta-1,3,6-triene-1-carboxamide.

Molecular Properties

Compound Name4-[(1Z)-1-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]-3-(trifluoromethyl)buta-1,3-dienyl]-N,N-dimethylcyclohepta-1,3,6-triene-1-carboxamide
PubChem CID143533929
Molecular FormulaC24H29F3N2O
Molecular Weight418.50 g/mol
Exact Mass418.22
IUPAC Name4-[(1Z)-1-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]-3-(trifluoromethyl)buta-1,3-dienyl]-N,N-dimethylcyclohepta-1,3,6-triene-1-carboxamide
SMILESC=C/C(=C\C=C/C)CN(C)/C(=C\C(=C)C(F)(F)F)C1=CC=C(C(=O)N(C)C)C=CC1
InChIInChI=1S/C24H29F3N2O/c1-7-9-11-19(8-2)17-29(6)22(16-18(3)24(25,26)27)20-12-10-13-21(15-14-20)23(30)28(4)5/h7-11,13-16H,2-3,12,17H2,1,4-6H3/b9-7-,19-11+,22-16-
InChIKeyMGRUYLOCTZXSCL-SDYFFBDXSA-N
XLogP5.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(1Z)-1-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]-3-(trifluoromethyl)buta-1,3-dienyl]-N,N-dimethylcyclohepta-1,3,6-triene-1-carboxamide with MolForge

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Related Compounds

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CID 91164440
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6-ethyl-1-[(4Z)-6-fluoro-3-methylidenehepta-4,6-dien-2-yl]-3-methylpyridin-2-one
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5-[2-[2,2-Difluoroethyl(methyl)amino]ethyl]-1-methylpyridin-2-one
CID 146182945
1-Methyl-5-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]pyridin-2-one
CID 146182946
5-[2-[Methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylpyridin-2-one
CID 146189686
5-[2-[2,2-Difluoroethyl(methyl)amino]ethyl]-1-ethylpyridin-2-one
CID 146189688
5-[2-(Dimethylamino)ethyl]-1-propan-2-yl-3-(trifluoromethyl)pyridin-2-one
CID 146191532
5-[2-[2,2-Difluoroethyl(methyl)amino]ethyl]-1-propan-2-ylpyridin-2-one
CID 147464782
Ethane;1-methyl-5-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]pyridin-2-one
CID 153352768
1-Butan-2-yl-5-[2-[2,2-difluoroethyl(methyl)amino]ethyl]pyridin-2-one
CID 155374675
5-[2-(Dimethylamino)ethyl]-1-methyl-3-propan-2-yl-6-(trifluoromethyl)pyridin-2-one
CID 170588236

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-1-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]-3-(trifluoromethyl)buta-1,3-dienyl]-N,N-dimethylcyclohepta-1,3,6-triene-1-carboxamide?
The IUPAC name of 4-[(1Z)-1-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]-3-(trifluoromethyl)buta-1,3-dienyl]-N,N-dimethylcyclohepta-1,3,6-triene-1-carboxamide (CID 143533929) is 4-[(1Z)-1-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]-3-(trifluoromethyl)buta-1,3-dienyl]-N,N-dimethylcyclohepta-1,3,6-triene-1-carboxamide.
What is the SMILES notation for 4-[(1Z)-1-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]-3-(trifluoromethyl)buta-1,3-dienyl]-N,N-dimethylcyclohepta-1,3,6-triene-1-carboxamide?
The canonical SMILES for 4-[(1Z)-1-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]-3-(trifluoromethyl)buta-1,3-dienyl]-N,N-dimethylcyclohepta-1,3,6-triene-1-carboxamide is C=C/C(=C\C=C/C)CN(C)/C(=C\C(=C)C(F)(F)F)C1=CC=C(C(=O)N(C)C)C=CC1.
What is the InChIKey of 4-[(1Z)-1-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]-3-(trifluoromethyl)buta-1,3-dienyl]-N,N-dimethylcyclohepta-1,3,6-triene-1-carboxamide?
The InChIKey is MGRUYLOCTZXSCL-SDYFFBDXSA-N. The full InChI is InChI=1S/C24H29F3N2O/c1-7-9-11-19(8-2)17-29(6)22(16-18(3)24(25,26)27)20-12-10-13-21(15-14-20)23(30)28(4)5/h7-11,13-16H,2-3,12,17H2,1,4-6H3/b9-7-,19-11+,22-16-.
What are the key properties of 4-[(1Z)-1-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]-3-(trifluoromethyl)buta-1,3-dienyl]-N,N-dimethylcyclohepta-1,3,6-triene-1-carboxamide?
4-[(1Z)-1-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]-3-(trifluoromethyl)buta-1,3-dienyl]-N,N-dimethylcyclohepta-1,3,6-triene-1-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-1-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]-3-(trifluoromethyl)buta-1,3-dienyl]-N,N-dimethylcyclohepta-1,3,6-triene-1-carboxamide is sourced from PubChem (CID 143533929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).