2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-(4-fluorophenyl)acetamide;2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;trihydrochloride

C44H58Cl3FN4O2 — CID 162048374

IUPAC2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-(4-fluorophenyl)acetamide;2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;trihydrochloride
SMILESCN(C)C1(c2ccccc2)CCC(CC(=O)Nc2ccc(F)cc2)CC1.CN(C)C1(c2ccccc2)CCC(CC(=O)Nc2ccccc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C22H27FN2O.C22H28N2O.3ClH/c1-25(2)22(18-6-4-3-5-7-18)14-12-17(13-15-22)16-21(26)24-20-10-8-19(23)9-11-20;1-24(2)22(19-9-5-3-6-10-19)15-13-18(14-16-22)17-21(25)23-20-11-7-4-8-12-20;;;/h3-11,17H,12-16H2,1-2H3,(H,24,26);3-12,18H,13-17H2,1-2H3,(H,23,25);3*1H
InChIKeyJTMQTEJTPLGANJ-UHFFFAOYSA-N
MW800.33 g/mol
LogP10.73
Rot. Bonds10

About 2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-(4-fluorophenyl)acetamide;2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;trihydrochloride

2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-(4-fluorophenyl)acetamide;2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;trihydrochloride (PubChem CID 162048374) has the molecular formula C44H58Cl3FN4O2 and a molecular weight of 800.33 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-(4-fluorophenyl)acetamide;2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;trihydrochloride.

Molecular Properties

Compound Name2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-(4-fluorophenyl)acetamide;2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;trihydrochloride
PubChem CID162048374
Molecular FormulaC44H58Cl3FN4O2
Molecular Weight800.33 g/mol
Exact Mass798.36
IUPAC Name2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-(4-fluorophenyl)acetamide;2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;trihydrochloride
SMILESCN(C)C1(c2ccccc2)CCC(CC(=O)Nc2ccc(F)cc2)CC1.CN(C)C1(c2ccccc2)CCC(CC(=O)Nc2ccccc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C22H27FN2O.C22H28N2O.3ClH/c1-25(2)22(18-6-4-3-5-7-18)14-12-17(13-15-22)16-21(26)24-20-10-8-19(23)9-11-20;1-24(2)22(19-9-5-3-6-10-19)15-13-18(14-16-22)17-21(25)23-20-11-7-4-8-12-20;;;/h3-11,17H,12-16H2,1-2H3,(H,24,26);3-12,18H,13-17H2,1-2H3,(H,23,25);3*1H
InChIKeyJTMQTEJTPLGANJ-UHFFFAOYSA-N
XLogP10.73
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.33
LogP ≤ 510.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-(dimethylamino)-4-phenylcyclohexyl]acetate;hydrochloride
CID 67386483
2-cyclopropyl-N-phenylacetamide
CID 60753326
2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-N-phenylacetamide
CID 2608827
2-(oxan-4-yl)-N-phenylacetamide
CID 110856528
2-[(4-fluorophenyl)carbamoyl-methylamino]-N-phenylacetamide
CID 134121107
1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;hydrochloride
CID 68895646
2-[cyclopropyl(methyl)amino]-N-(4-fluorophenyl)acetamide
CID 47166447
N-(4-fluorophenyl)-2-[(3R)-oxolan-3-yl]acetamide
CID 126789596
N-(4-chlorophenyl)-2-(4,4-difluorocyclohexyl)acetamide
CID 121319752
N-(4-phenylphenyl)-2-piperidin-4-ylacetamide
CID 67362104
2-cyclopentyl-N-[4-(dimethylamino)phenyl]acetamide
CID 47097970
N-(4-fluorophenyl)-2-(1-hydroxy-4-phenylcyclohexyl)acetamide
CID 121324975

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-(4-fluorophenyl)acetamide;2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;trihydrochloride?
The IUPAC name of 2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-(4-fluorophenyl)acetamide;2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;trihydrochloride (CID 162048374) is 2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-(4-fluorophenyl)acetamide;2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;trihydrochloride.
What is the SMILES notation for 2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-(4-fluorophenyl)acetamide;2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;trihydrochloride?
The canonical SMILES for 2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-(4-fluorophenyl)acetamide;2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;trihydrochloride is CN(C)C1(c2ccccc2)CCC(CC(=O)Nc2ccc(F)cc2)CC1.CN(C)C1(c2ccccc2)CCC(CC(=O)Nc2ccccc2)CC1.Cl.Cl.Cl.
What is the InChIKey of 2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-(4-fluorophenyl)acetamide;2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;trihydrochloride?
The InChIKey is JTMQTEJTPLGANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O.C22H28N2O.3ClH/c1-25(2)22(18-6-4-3-5-7-18)14-12-17(13-15-22)16-21(26)24-20-10-8-19(23)9-11-20;1-24(2)22(19-9-5-3-6-10-19)15-13-18(14-16-22)17-21(25)23-20-11-7-4-8-12-20;;;/h3-11,17H,12-16H2,1-2H3,(H,24,26);3-12,18H,13-17H2,1-2H3,(H,23,25);3*1H.
What are the key properties of 2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-(4-fluorophenyl)acetamide;2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;trihydrochloride?
2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-(4-fluorophenyl)acetamide;2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;trihydrochloride has a molecular weight of 800.33 g/mol, XLogP of 10.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-(4-fluorophenyl)acetamide;2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;trihydrochloride is sourced from PubChem (CID 162048374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).