N-[2-(3,3-diethoxyprop-1-ynyl)phenyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide

C22H22F3NO3 — CID 153054872

IUPACN-[2-(3,3-diethoxyprop-1-ynyl)phenyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide
SMILESCCOC(C#Cc1ccccc1N(C(=O)C(F)(F)F)c1ccc(C)cc1)OCC
InChIInChI=1S/C22H22F3NO3/c1-4-28-20(29-5-2)15-12-17-8-6-7-9-19(17)26(21(27)22(23,24)25)18-13-10-16(3)11-14-18/h6-11,13-14,20H,4-5H2,1-3H3
InChIKeyVIHAGTOXPVYVNU-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.97
Rot. Bonds6

About N-[2-(3,3-diethoxyprop-1-ynyl)phenyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide

N-[2-(3,3-diethoxyprop-1-ynyl)phenyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide (PubChem CID 153054872) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is N-[2-(3,3-diethoxyprop-1-ynyl)phenyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(3,3-diethoxyprop-1-ynyl)phenyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide
PubChem CID153054872
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC NameN-[2-(3,3-diethoxyprop-1-ynyl)phenyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide
SMILESCCOC(C#Cc1ccccc1N(C(=O)C(F)(F)F)c1ccc(C)cc1)OCC
InChIInChI=1S/C22H22F3NO3/c1-4-28-20(29-5-2)15-12-17-8-6-7-9-19(17)26(21(27)22(23,24)25)18-13-10-16(3)11-14-18/h6-11,13-14,20H,4-5H2,1-3H3
InChIKeyVIHAGTOXPVYVNU-UHFFFAOYSA-N
XLogP4.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-(4-methylphenyl)-N-phenylacetamide
CID 19733750
N-(4-aminophenyl)-N-[4-(4-amino-N-(2,2,2-trifluoroacetyl)anilino)phenyl]-2,2,2-trifluoroacetamide
CID 102518969
N,N,N',N'-tetrakis(4-methylphenyl)propanediamide
CID 165110005
ethyl N-(2,3-dicyanophenyl)-N-phenylcarbamate
CID 175241672
ethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate
CID 53434762
2,2,2-trifluoro-N-methyl-N-[2-[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]phenyl]acetamide
CID 162535694
(4-methylphenyl)-[4-(N-(4-methylphenyl)anilino)phenyl]carbamic acid
CID 67427194
1-[3-(3,3-diethoxyprop-1-ynyl)phenyl]ethanone
CID 86080174
2-(4-methylphenoxy)-N-(4-methylphenyl)-N-phenylacetamide
CID 70115450
tert-butyl N-(2-iodophenyl)-N-(4-methylphenyl)carbamate
CID 165178410
1-(3,3-diethoxyprop-1-ynyl)-4-fluorobenzene
CID 23464829
2,2,2-trifluoro-N-methyl-N-(2-methylphenyl)acetamide
CID 15256877

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-diethoxyprop-1-ynyl)phenyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide?
The IUPAC name of N-[2-(3,3-diethoxyprop-1-ynyl)phenyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide (CID 153054872) is N-[2-(3,3-diethoxyprop-1-ynyl)phenyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide.
What is the SMILES notation for N-[2-(3,3-diethoxyprop-1-ynyl)phenyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide?
The canonical SMILES for N-[2-(3,3-diethoxyprop-1-ynyl)phenyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide is CCOC(C#Cc1ccccc1N(C(=O)C(F)(F)F)c1ccc(C)cc1)OCC.
What is the InChIKey of N-[2-(3,3-diethoxyprop-1-ynyl)phenyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide?
The InChIKey is VIHAGTOXPVYVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-4-28-20(29-5-2)15-12-17-8-6-7-9-19(17)26(21(27)22(23,24)25)18-13-10-16(3)11-14-18/h6-11,13-14,20H,4-5H2,1-3H3.
What are the key properties of N-[2-(3,3-diethoxyprop-1-ynyl)phenyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide?
N-[2-(3,3-diethoxyprop-1-ynyl)phenyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide has a molecular weight of 405.42 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-diethoxyprop-1-ynyl)phenyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 153054872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).