4-[(E)-3,3-dimethylbut-1-enyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide

C21H22F3NO2 — CID 11417563

IUPAC4-[(E)-3,3-dimethylbut-1-enyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cc(NC(=O)c2ccc(/C=C/C(C)(C)C)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3NO2/c1-20(2,3)10-9-14-5-7-15(8-6-14)19(26)25-17-11-16(21(22,23)24)12-18(13-17)27-4/h5-13H,1-4H3,(H,25,26)/b10-9+
InChIKeyUUSVPCZDPUEUAG-MDZDMXLPSA-N
MW377.41 g/mol
LogP6.03
Rot. Bonds4

About 4-[(E)-3,3-dimethylbut-1-enyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide

4-[(E)-3,3-dimethylbut-1-enyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 11417563) has the molecular formula C21H22F3NO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 4-[(E)-3,3-dimethylbut-1-enyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[(E)-3,3-dimethylbut-1-enyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide
PubChem CID11417563
Molecular FormulaC21H22F3NO2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name4-[(E)-3,3-dimethylbut-1-enyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cc(NC(=O)c2ccc(/C=C/C(C)(C)C)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3NO2/c1-20(2,3)10-9-14-5-7-15(8-6-14)19(26)25-17-11-16(21(22,23)24)12-18(13-17)27-4/h5-13H,1-4H3,(H,25,26)/b10-9+
InChIKeyUUSVPCZDPUEUAG-MDZDMXLPSA-N
XLogP6.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.41
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
CID 59811281
N-(3,5-dimethoxyphenyl)-4-[(E)-methoxyiminomethyl]benzamide
CID 134059612
1-[(E)-3,3-dimethylbut-1-enyl]-4-(trifluoromethyl)benzene
CID 22975197
N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-4-methoxybenzamide
CID 2328696
4-tert-butyl-N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17235009
dimethyl 5-[[4-(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylate
CID 4810797
N-[3,5-bis(trifluoromethyl)phenyl]-4-iodobenzamide
CID 94844570
N-(3,5-dimethoxyphenyl)-4-(methylamino)benzamide
CID 62170663
N-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-4-methoxybenzamide
CID 2268375
N-(3-amino-5-methoxyphenyl)-3-(trifluoromethyl)benzamide
CID 69057355
N-tert-butyl-4-(3,3-dimethylbut-1-enyl)benzamide
CID 72568780
N-(2-chlorophenyl)-4-(3,3-dimethylbut-1-enyl)benzamide
CID 72771533

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3,3-dimethylbut-1-enyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[(E)-3,3-dimethylbut-1-enyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide (CID 11417563) is 4-[(E)-3,3-dimethylbut-1-enyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[(E)-3,3-dimethylbut-1-enyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[(E)-3,3-dimethylbut-1-enyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide is COc1cc(NC(=O)c2ccc(/C=C/C(C)(C)C)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[(E)-3,3-dimethylbut-1-enyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is UUSVPCZDPUEUAG-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H22F3NO2/c1-20(2,3)10-9-14-5-7-15(8-6-14)19(26)25-17-11-16(21(22,23)24)12-18(13-17)27-4/h5-13H,1-4H3,(H,25,26)/b10-9+.
What are the key properties of 4-[(E)-3,3-dimethylbut-1-enyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide?
4-[(E)-3,3-dimethylbut-1-enyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 377.41 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3,3-dimethylbut-1-enyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 11417563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).