N-[2-(dimethylamino)cyclohexyl]-3-(trifluoromethyl)benzamide;4-methylbenzenesulfonic acid

C23H29F3N2O4S — CID 23349812

IUPACN-[2-(dimethylamino)cyclohexyl]-3-(trifluoromethyl)benzamide;4-methylbenzenesulfonic acid
SMILESCN(C)C1CCCCC1NC(=O)c1cccc(C(F)(F)F)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H21F3N2O.C7H8O3S/c1-21(2)14-9-4-3-8-13(14)20-15(22)11-6-5-7-12(10-11)16(17,18)19;1-6-2-4-7(5-3-6)11(8,9)10/h5-7,10,13-14H,3-4,8-9H2,1-2H3,(H,20,22);2-5H,1H3,(H,8,9,10)
InChIKeyKYIRBKCNKODOJR-UHFFFAOYSA-N
MW486.56 g/mol
LogP4.55
Rot. Bonds4

About N-[2-(dimethylamino)cyclohexyl]-3-(trifluoromethyl)benzamide;4-methylbenzenesulfonic acid

N-[2-(dimethylamino)cyclohexyl]-3-(trifluoromethyl)benzamide;4-methylbenzenesulfonic acid (PubChem CID 23349812) has the molecular formula C23H29F3N2O4S and a molecular weight of 486.56 g/mol. Its IUPAC name is N-[2-(dimethylamino)cyclohexyl]-3-(trifluoromethyl)benzamide;4-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN-[2-(dimethylamino)cyclohexyl]-3-(trifluoromethyl)benzamide;4-methylbenzenesulfonic acid
PubChem CID23349812
Molecular FormulaC23H29F3N2O4S
Molecular Weight486.56 g/mol
Exact Mass486.18
IUPAC NameN-[2-(dimethylamino)cyclohexyl]-3-(trifluoromethyl)benzamide;4-methylbenzenesulfonic acid
SMILESCN(C)C1CCCCC1NC(=O)c1cccc(C(F)(F)F)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H21F3N2O.C7H8O3S/c1-21(2)14-9-4-3-8-13(14)20-15(22)11-6-5-7-12(10-11)16(17,18)19;1-6-2-4-7(5-3-6)11(8,9)10/h5-7,10,13-14H,3-4,8-9H2,1-2H3,(H,20,22);2-5H,1H3,(H,8,9,10)
InChIKeyKYIRBKCNKODOJR-UHFFFAOYSA-N
XLogP4.55
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)cyclohexyl]-4-(trifluoromethyl)benzamide
CID 23349714
N-[2-(hydroxymethyl)cyclopentyl]-3-(trifluoromethyl)benzamide
CID 103751525
N-(2-methylpiperidin-3-yl)-3-(trifluoromethyl)benzamide
CID 79041877
3-methyl-N-[(1R,2R)-2-[(3-methylbenzoyl)amino]cyclohexyl]benzamide
CID 1011123
N-[2-(dimethylamino)cyclohexyl]-4-(2,2,2-trifluoroethyl)benzamide
CID 70592375
4-acetyl-N-[2-(dimethylamino)cyclohexyl]benzamide
CID 23349769
N-[4-[amino-(4-methylphenyl)methyl]cyclohexyl]-3-(trifluoromethyl)benzamide
CID 67186006
4-bromo-N-[(1R,2R)-2-(dimethylamino)cyclohexyl]benzamide
CID 6328449
N-(3-methylpiperidin-4-yl)-3-(trifluoromethyl)benzamide
CID 79886276
N-[(1R,2R)-2-methylcyclohexyl]-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 9164433
N-[(1R,2S)-2-methylcyclohexyl]-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 9164435
benzamide;N-[2-[[(1S,2S)-2-[(4-chlorophenyl)methyl-methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 68827109

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)cyclohexyl]-3-(trifluoromethyl)benzamide;4-methylbenzenesulfonic acid?
The IUPAC name of N-[2-(dimethylamino)cyclohexyl]-3-(trifluoromethyl)benzamide;4-methylbenzenesulfonic acid (CID 23349812) is N-[2-(dimethylamino)cyclohexyl]-3-(trifluoromethyl)benzamide;4-methylbenzenesulfonic acid.
What is the SMILES notation for N-[2-(dimethylamino)cyclohexyl]-3-(trifluoromethyl)benzamide;4-methylbenzenesulfonic acid?
The canonical SMILES for N-[2-(dimethylamino)cyclohexyl]-3-(trifluoromethyl)benzamide;4-methylbenzenesulfonic acid is CN(C)C1CCCCC1NC(=O)c1cccc(C(F)(F)F)c1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of N-[2-(dimethylamino)cyclohexyl]-3-(trifluoromethyl)benzamide;4-methylbenzenesulfonic acid?
The InChIKey is KYIRBKCNKODOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O.C7H8O3S/c1-21(2)14-9-4-3-8-13(14)20-15(22)11-6-5-7-12(10-11)16(17,18)19;1-6-2-4-7(5-3-6)11(8,9)10/h5-7,10,13-14H,3-4,8-9H2,1-2H3,(H,20,22);2-5H,1H3,(H,8,9,10).
What are the key properties of N-[2-(dimethylamino)cyclohexyl]-3-(trifluoromethyl)benzamide;4-methylbenzenesulfonic acid?
N-[2-(dimethylamino)cyclohexyl]-3-(trifluoromethyl)benzamide;4-methylbenzenesulfonic acid has a molecular weight of 486.56 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)cyclohexyl]-3-(trifluoromethyl)benzamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 23349812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).