N'-(4-methoxyphenyl)-N'-[1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propanediamide

C31H30F6N2O5 — CID 155613100

IUPACN'-(4-methoxyphenyl)-N'-[1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propanediamide
SMILESCOc1ccc(N(C(=O)CC(N)=O)C(CC(=O)c2ccc(C)cc2)(c2ccc(OCCCC(F)(F)F)cc2)C(F)(F)F)cc1
InChIInChI=1S/C31H30F6N2O5/c1-20-4-6-21(7-5-20)26(40)19-29(31(35,36)37,22-8-12-25(13-9-22)44-17-3-16-30(32,33)34)39(28(42)18-27(38)41)23-10-14-24(43-2)15-11-23/h4-15H,3,16-19H2,1-2H3,(H2,38,41)
InChIKeyYEEXHSFYADTPDH-UHFFFAOYSA-N
MW624.58 g/mol
LogP6.66
Rot. Bonds13

About N'-(4-methoxyphenyl)-N'-[1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propanediamide

N'-(4-methoxyphenyl)-N'-[1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propanediamide (PubChem CID 155613100) has the molecular formula C31H30F6N2O5 and a molecular weight of 624.58 g/mol. Its IUPAC name is N'-(4-methoxyphenyl)-N'-[1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propanediamide.

Molecular Properties

Compound NameN'-(4-methoxyphenyl)-N'-[1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propanediamide
PubChem CID155613100
Molecular FormulaC31H30F6N2O5
Molecular Weight624.58 g/mol
Exact Mass624.21
IUPAC NameN'-(4-methoxyphenyl)-N'-[1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propanediamide
SMILESCOc1ccc(N(C(=O)CC(N)=O)C(CC(=O)c2ccc(C)cc2)(c2ccc(OCCCC(F)(F)F)cc2)C(F)(F)F)cc1
InChIInChI=1S/C31H30F6N2O5/c1-20-4-6-21(7-5-20)26(40)19-29(31(35,36)37,22-8-12-25(13-9-22)44-17-3-16-30(32,33)34)39(28(42)18-27(38)41)23-10-14-24(43-2)15-11-23/h4-15H,3,16-19H2,1-2H3,(H2,38,41)
InChIKeyYEEXHSFYADTPDH-UHFFFAOYSA-N
XLogP6.66
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.58
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one
CID 86685860
2-phenoxy-N-[(2S)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]acetamide
CID 86685890
(3R)-3-amino-4,4,4-trifluoro-3-[4-(4-fluorobutoxy)phenyl]-1-(4-methylphenyl)butan-1-one
CID 90304704
4-(4,4,4-trifluorobutoxy)benzamide
CID 169016567
2-[2-(4-methoxyphenoxy)ethylamino]-1-(4-methylphenyl)ethanone
CID 82101214
2-methyl-N-[1,1,1,3,3-pentafluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide
CID 86685885
(3S)-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one
CID 163520243
1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one
CID 105123323
5-(4-methoxyphenyl)-N-[4-(4-methylphenoxy)butyl]-5-oxopentanamide
CID 55972820
1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 105106823
methyl (3S)-3-[(2-cyanoacetyl)amino]-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butanoate
CID 118362594
4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid
CID 146939193

Frequently Asked Questions

What is the IUPAC name of N'-(4-methoxyphenyl)-N'-[1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propanediamide?
The IUPAC name of N'-(4-methoxyphenyl)-N'-[1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propanediamide (CID 155613100) is N'-(4-methoxyphenyl)-N'-[1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propanediamide.
What is the SMILES notation for N'-(4-methoxyphenyl)-N'-[1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propanediamide?
The canonical SMILES for N'-(4-methoxyphenyl)-N'-[1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propanediamide is COc1ccc(N(C(=O)CC(N)=O)C(CC(=O)c2ccc(C)cc2)(c2ccc(OCCCC(F)(F)F)cc2)C(F)(F)F)cc1.
What is the InChIKey of N'-(4-methoxyphenyl)-N'-[1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propanediamide?
The InChIKey is YEEXHSFYADTPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F6N2O5/c1-20-4-6-21(7-5-20)26(40)19-29(31(35,36)37,22-8-12-25(13-9-22)44-17-3-16-30(32,33)34)39(28(42)18-27(38)41)23-10-14-24(43-2)15-11-23/h4-15H,3,16-19H2,1-2H3,(H2,38,41).
What are the key properties of N'-(4-methoxyphenyl)-N'-[1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propanediamide?
N'-(4-methoxyphenyl)-N'-[1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propanediamide has a molecular weight of 624.58 g/mol, XLogP of 6.66, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methoxyphenyl)-N'-[1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propanediamide is sourced from PubChem (CID 155613100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).