N-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid

C27H34F3NO4 — CID 123442650

IUPACN-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1ccc(-c2ccc(OCCCC3CCC(C)(C)CC3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H33NO2.C2HF3O2/c1-19(27)26-23-10-6-21(7-11-23)22-8-12-24(13-9-22)28-18-4-5-20-14-16-25(2,3)17-15-20;3-2(4,5)1(6)7/h6-13,20H,4-5,14-18H2,1-3H3,(H,26,27);(H,6,7)
InChIKeyYKLSBFJDHZJGKQ-UHFFFAOYSA-N
MW493.57 g/mol
LogP7.32
Rot. Bonds7

About N-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid

N-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 123442650) has the molecular formula C27H34F3NO4 and a molecular weight of 493.57 g/mol. Its IUPAC name is N-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID123442650
Molecular FormulaC27H34F3NO4
Molecular Weight493.57 g/mol
Exact Mass493.24
IUPAC NameN-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1ccc(-c2ccc(OCCCC3CCC(C)(C)CC3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H33NO2.C2HF3O2/c1-19(27)26-23-10-6-21(7-11-23)22-8-12-24(13-9-22)28-18-4-5-20-14-16-25(2,3)17-15-20;3-2(4,5)1(6)7/h6-13,20H,4-5,14-18H2,1-3H3,(H,26,27);(H,6,7)
InChIKeyYKLSBFJDHZJGKQ-UHFFFAOYSA-N
XLogP7.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]-3H-pyrrole
CID 58276439
N-[4-(4-pentoxybutoxy)phenyl]acetamide
CID 142679131
N-[4-(3-chloropropoxy)phenyl]acetamide
CID 5147668
N-[4-(3-phenoxypropylamino)phenyl]acetamide
CID 60678376
1-[3-(4-methylcyclohexyl)propoxy]-4-[4-[3-(4-methylcyclohexyl)propoxy]phenyl]benzene
CID 19738810
N-(4-butoxyphenyl)-2,2,2-trifluoroacetamide
CID 5133373
tert-butyl N-[2-[4-(3-acetamidophenyl)phenoxy]ethyl]-N-(4,4-dimethylcyclohexyl)carbamate
CID 58276241
N-(4-but-3-enoxyphenyl)acetamide
CID 11195080
2-methyl-5-[3-(4-methylphenoxy)propyl]-1,3-dioxane-2-carboxylic acid
CID 11737959
N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]acetamide
CID 86202865
[2-[3-[4-[2-[(4,4-dimethylcyclohexyl)amino]ethoxy]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate
CID 68603891
4-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenoxy]butanoic acid
CID 120530791

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 123442650) is N-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)Nc1ccc(-c2ccc(OCCCC3CCC(C)(C)CC3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is YKLSBFJDHZJGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO2.C2HF3O2/c1-19(27)26-23-10-6-21(7-11-23)22-8-12-24(13-9-22)28-18-4-5-20-14-16-25(2,3)17-15-20;3-2(4,5)1(6)7/h6-13,20H,4-5,14-18H2,1-3H3,(H,26,27);(H,6,7).
What are the key properties of N-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
N-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 493.57 g/mol, XLogP of 7.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 123442650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).