N-[(E,1R)-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-enyl]-4-(trifluoromethyl)benzamide

C24H25F6NO — CID 44592653

IUPACN-[(E,1R)-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-enyl]-4-(trifluoromethyl)benzamide
SMILESCCC/C=C(\CCC)[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H25F6NO/c1-3-5-7-16(6-4-2)21(17-8-12-19(13-9-17)23(25,26)27)31-22(32)18-10-14-20(15-11-18)24(28,29)30/h7-15,21H,3-6H2,1-2H3,(H,31,32)/b16-7+/t21-/m1/s1
InChIKeyMHZBDCGUTGSZCH-QLKYELJLSA-N
MW457.46 g/mol
LogP7.72
Rot. Bonds8

About N-[(E,1R)-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-enyl]-4-(trifluoromethyl)benzamide

N-[(E,1R)-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-enyl]-4-(trifluoromethyl)benzamide (PubChem CID 44592653) has the molecular formula C24H25F6NO and a molecular weight of 457.46 g/mol. Its IUPAC name is N-[(E,1R)-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-enyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(E,1R)-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-enyl]-4-(trifluoromethyl)benzamide
PubChem CID44592653
Molecular FormulaC24H25F6NO
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC NameN-[(E,1R)-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-enyl]-4-(trifluoromethyl)benzamide
SMILESCCC/C=C(\CCC)[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H25F6NO/c1-3-5-7-16(6-4-2)21(17-8-12-19(13-9-17)23(25,26)27)31-22(32)18-10-14-20(15-11-18)24(28,29)30/h7-15,21H,3-6H2,1-2H3,(H,31,32)/b16-7+/t21-/m1/s1
InChIKeyMHZBDCGUTGSZCH-QLKYELJLSA-N
XLogP7.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(4-phenylphenyl)-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide
CID 6636148
methyl 4-[(1R)-2-propyl-1-[[3-(trifluoromethyl)phenyl]sulfonylamino]hex-2-enyl]benzoate
CID 6636135
N-but-3-yn-2-yl-4-(trifluoromethyl)benzamide
CID 114390042
N-[(2S)-1-aminopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 120506253
N-[5-(diethylamino)pentan-2-yl]-4-(trifluoromethyl)benzamide
CID 4535202
N-(1-amino-3-methylbutan-2-yl)-4-(trifluoromethyl)benzamide
CID 65190896
methyl 2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 59786000
3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 24707245
N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethyl)benzamide
CID 61121266
N-[(1R,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide
CID 135065542
N-[(4-propan-2-ylphenyl)methyl]-4-(trifluoromethyl)benzamide
CID 71822293
2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-1-one
CID 91801769

Frequently Asked Questions

What is the IUPAC name of N-[(E,1R)-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-enyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(E,1R)-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-enyl]-4-(trifluoromethyl)benzamide (CID 44592653) is N-[(E,1R)-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-enyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(E,1R)-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-enyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(E,1R)-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-enyl]-4-(trifluoromethyl)benzamide is CCC/C=C(\CCC)[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(E,1R)-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-enyl]-4-(trifluoromethyl)benzamide?
The InChIKey is MHZBDCGUTGSZCH-QLKYELJLSA-N. The full InChI is InChI=1S/C24H25F6NO/c1-3-5-7-16(6-4-2)21(17-8-12-19(13-9-17)23(25,26)27)31-22(32)18-10-14-20(15-11-18)24(28,29)30/h7-15,21H,3-6H2,1-2H3,(H,31,32)/b16-7+/t21-/m1/s1.
What are the key properties of N-[(E,1R)-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-enyl]-4-(trifluoromethyl)benzamide?
N-[(E,1R)-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-enyl]-4-(trifluoromethyl)benzamide has a molecular weight of 457.46 g/mol, XLogP of 7.72, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,1R)-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-enyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 44592653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).