4,4-difluoro-N-[3-[(3-methyl-2-oxobutyl)amino]-1-phenylpropyl]cyclohexane-1-carboxamide

C21H30F2N2O2 — CID 58969799

IUPAC4,4-difluoro-N-[3-[(3-methyl-2-oxobutyl)amino]-1-phenylpropyl]cyclohexane-1-carboxamide
SMILESCC(C)C(=O)CNCCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C21H30F2N2O2/c1-15(2)19(26)14-24-13-10-18(16-6-4-3-5-7-16)25-20(27)17-8-11-21(22,23)12-9-17/h3-7,15,17-18,24H,8-14H2,1-2H3,(H,25,27)
InChIKeyZRLSHAZOQHNKIB-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.87
Rot. Bonds9

About 4,4-difluoro-N-[3-[(3-methyl-2-oxobutyl)amino]-1-phenylpropyl]cyclohexane-1-carboxamide

4,4-difluoro-N-[3-[(3-methyl-2-oxobutyl)amino]-1-phenylpropyl]cyclohexane-1-carboxamide (PubChem CID 58969799) has the molecular formula C21H30F2N2O2 and a molecular weight of 380.48 g/mol. Its IUPAC name is 4,4-difluoro-N-[3-[(3-methyl-2-oxobutyl)amino]-1-phenylpropyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-[3-[(3-methyl-2-oxobutyl)amino]-1-phenylpropyl]cyclohexane-1-carboxamide
PubChem CID58969799
Molecular FormulaC21H30F2N2O2
Molecular Weight380.48 g/mol
Exact Mass380.23
IUPAC Name4,4-difluoro-N-[3-[(3-methyl-2-oxobutyl)amino]-1-phenylpropyl]cyclohexane-1-carboxamide
SMILESCC(C)C(=O)CNCCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C21H30F2N2O2/c1-15(2)19(26)14-24-13-10-18(16-6-4-3-5-7-16)25-20(27)17-8-11-21(22,23)12-9-17/h3-7,15,17-18,24H,8-14H2,1-2H3,(H,25,27)
InChIKeyZRLSHAZOQHNKIB-UHFFFAOYSA-N
XLogP3.87
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.87
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

N-[(1R)-5,5-dimethoxy-1-phenylpentyl]-4,4-difluorocyclohexane-1-carboxamide
CID 143243544
ethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate
CID 10131981
N-[(1S)-3-(2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59827681
4-(1-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120672295
N-[(1S)-3-(2',5'-dioxo-1'-phenyl-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59827705
N-[(1S)-3-(2',4'-dioxo-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59827727
N-(2-bromo-1-phenylethyl)cyclopropanecarboxamide
CID 114311037
4,4-difluoro-N-[(1S)-3-[1'-methyl-3'-(2-methylpropyl)-2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride
CID 159196532
4,4-difluoro-N-[(1S)-3-(2'-oxo-1'-phenyl-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride
CID 162333833
N-[(1S)-3-[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 176954031
N-[(1S)-1-phenylbutyl]oxane-4-carboxamide
CID 95203312
4,4-difluoro-N-[(1S)-1-phenyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]piperidin-1-yl]propyl]cyclohexane-1-carboxamide
CID 25205931

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[3-[(3-methyl-2-oxobutyl)amino]-1-phenylpropyl]cyclohexane-1-carboxamide?
The IUPAC name of 4,4-difluoro-N-[3-[(3-methyl-2-oxobutyl)amino]-1-phenylpropyl]cyclohexane-1-carboxamide (CID 58969799) is 4,4-difluoro-N-[3-[(3-methyl-2-oxobutyl)amino]-1-phenylpropyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-[3-[(3-methyl-2-oxobutyl)amino]-1-phenylpropyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4,4-difluoro-N-[3-[(3-methyl-2-oxobutyl)amino]-1-phenylpropyl]cyclohexane-1-carboxamide is CC(C)C(=O)CNCCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1.
What is the InChIKey of 4,4-difluoro-N-[3-[(3-methyl-2-oxobutyl)amino]-1-phenylpropyl]cyclohexane-1-carboxamide?
The InChIKey is ZRLSHAZOQHNKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N2O2/c1-15(2)19(26)14-24-13-10-18(16-6-4-3-5-7-16)25-20(27)17-8-11-21(22,23)12-9-17/h3-7,15,17-18,24H,8-14H2,1-2H3,(H,25,27).
What are the key properties of 4,4-difluoro-N-[3-[(3-methyl-2-oxobutyl)amino]-1-phenylpropyl]cyclohexane-1-carboxamide?
4,4-difluoro-N-[3-[(3-methyl-2-oxobutyl)amino]-1-phenylpropyl]cyclohexane-1-carboxamide has a molecular weight of 380.48 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[3-[(3-methyl-2-oxobutyl)amino]-1-phenylpropyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 58969799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).