dichloromethane;N,N-diethylethanamine;4-methoxybenzoyl chloride;4-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;2-piperidin-1-yl-5-(trifluoromethyl)aniline

C47H60Cl3F6N5O4 — CID 158591700

IUPACdichloromethane;N,N-diethylethanamine;4-methoxybenzoyl chloride;4-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;2-piperidin-1-yl-5-(trifluoromethyl)aniline
SMILESCCN(CC)CC.COc1ccc(C(=O)Cl)cc1.COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1.ClCCl.Nc1cc(C(F)(F)F)ccc1N1CCCCC1
InChIInChI=1S/C20H21F3N2O2.C12H15F3N2.C8H7ClO2.C6H15N.CH2Cl2/c1-27-16-8-5-14(6-9-16)19(26)24-17-13-15(20(21,22)23)7-10-18(17)25-11-3-2-4-12-25;13-12(14,15)9-4-5-11(10(16)8-9)17-6-2-1-3-7-17;1-11-7-4-2-6(3-5-7)8(9)10;1-4-7(5-2)6-3;2-1-3/h5-10,13H,2-4,11-12H2,1H3,(H,24,26);4-5,8H,1-3,6-7,16H2;2-5H,1H3;4-6H2,1-3H3;1H2
InChIKeyHUNDVUKSDXVNBH-UHFFFAOYSA-N
MW979.37 g/mol
LogP13.08
Rot. Bonds10

About dichloromethane;N,N-diethylethanamine;4-methoxybenzoyl chloride;4-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;2-piperidin-1-yl-5-(trifluoromethyl)aniline

dichloromethane;N,N-diethylethanamine;4-methoxybenzoyl chloride;4-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;2-piperidin-1-yl-5-(trifluoromethyl)aniline (PubChem CID 158591700) has the molecular formula C47H60Cl3F6N5O4 and a molecular weight of 979.37 g/mol. Its IUPAC name is dichloromethane;N,N-diethylethanamine;4-methoxybenzoyl chloride;4-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;2-piperidin-1-yl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Namedichloromethane;N,N-diethylethanamine;4-methoxybenzoyl chloride;4-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;2-piperidin-1-yl-5-(trifluoromethyl)aniline
PubChem CID158591700
Molecular FormulaC47H60Cl3F6N5O4
Molecular Weight979.37 g/mol
Exact Mass977.36
IUPAC Namedichloromethane;N,N-diethylethanamine;4-methoxybenzoyl chloride;4-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;2-piperidin-1-yl-5-(trifluoromethyl)aniline
SMILESCCN(CC)CC.COc1ccc(C(=O)Cl)cc1.COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1.ClCCl.Nc1cc(C(F)(F)F)ccc1N1CCCCC1
InChIInChI=1S/C20H21F3N2O2.C12H15F3N2.C8H7ClO2.C6H15N.CH2Cl2/c1-27-16-8-5-14(6-9-16)19(26)24-17-13-15(20(21,22)23)7-10-18(17)25-11-3-2-4-12-25;13-12(14,15)9-4-5-11(10(16)8-9)17-6-2-1-3-7-17;1-11-7-4-2-6(3-5-7)8(9)10;1-4-7(5-2)6-3;2-1-3/h5-10,13H,2-4,11-12H2,1H3,(H,24,26);4-5,8H,1-3,6-7,16H2;2-5H,1H3;4-6H2,1-3H3;1H2
InChIKeyHUNDVUKSDXVNBH-UHFFFAOYSA-N
XLogP13.08
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.37
LogP ≤ 513.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze dichloromethane;N,N-diethylethanamine;4-methoxybenzoyl chloride;4-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;2-piperidin-1-yl-5-(trifluoromethyl)aniline with MolForge

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Related Compounds

4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1395997
4-butan-2-yloxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 3795149
4-(aminomethyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;dihydrochloride
CID 119828240
N-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-methoxybenzamide
CID 113092344
4-phenylmethoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2066084
4-propoxy-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3772412
acetonitrile;2-(azocan-1-yl)-5-(trifluoromethyl)aniline;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;4-methylbenzoyl chloride
CID 158924676
4-methoxy-3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421624
3,5-diethoxy-N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3425044
methyl 4-pyrrolidin-1-yl-3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 55517601
4-ethoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2093034
3-bromo-4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2067330

Frequently Asked Questions

What is the IUPAC name of dichloromethane;N,N-diethylethanamine;4-methoxybenzoyl chloride;4-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;2-piperidin-1-yl-5-(trifluoromethyl)aniline?
The IUPAC name of dichloromethane;N,N-diethylethanamine;4-methoxybenzoyl chloride;4-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;2-piperidin-1-yl-5-(trifluoromethyl)aniline (CID 158591700) is dichloromethane;N,N-diethylethanamine;4-methoxybenzoyl chloride;4-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;2-piperidin-1-yl-5-(trifluoromethyl)aniline.
What is the SMILES notation for dichloromethane;N,N-diethylethanamine;4-methoxybenzoyl chloride;4-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;2-piperidin-1-yl-5-(trifluoromethyl)aniline?
The canonical SMILES for dichloromethane;N,N-diethylethanamine;4-methoxybenzoyl chloride;4-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;2-piperidin-1-yl-5-(trifluoromethyl)aniline is CCN(CC)CC.COc1ccc(C(=O)Cl)cc1.COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1.ClCCl.Nc1cc(C(F)(F)F)ccc1N1CCCCC1.
What is the InChIKey of dichloromethane;N,N-diethylethanamine;4-methoxybenzoyl chloride;4-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;2-piperidin-1-yl-5-(trifluoromethyl)aniline?
The InChIKey is HUNDVUKSDXVNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O2.C12H15F3N2.C8H7ClO2.C6H15N.CH2Cl2/c1-27-16-8-5-14(6-9-16)19(26)24-17-13-15(20(21,22)23)7-10-18(17)25-11-3-2-4-12-25;13-12(14,15)9-4-5-11(10(16)8-9)17-6-2-1-3-7-17;1-11-7-4-2-6(3-5-7)8(9)10;1-4-7(5-2)6-3;2-1-3/h5-10,13H,2-4,11-12H2,1H3,(H,24,26);4-5,8H,1-3,6-7,16H2;2-5H,1H3;4-6H2,1-3H3;1H2.
What are the key properties of dichloromethane;N,N-diethylethanamine;4-methoxybenzoyl chloride;4-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;2-piperidin-1-yl-5-(trifluoromethyl)aniline?
dichloromethane;N,N-diethylethanamine;4-methoxybenzoyl chloride;4-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;2-piperidin-1-yl-5-(trifluoromethyl)aniline has a molecular weight of 979.37 g/mol, XLogP of 13.08, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;N,N-diethylethanamine;4-methoxybenzoyl chloride;4-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;2-piperidin-1-yl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 158591700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).