N-(3,4-dimethoxyphenyl)-2-pyridin-4-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline

C41H41F6N3O5 — CID 158502253

IUPACN-(3,4-dimethoxyphenyl)-2-pyridin-4-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline
SMILESCOc1ccc(N(CCc2ccc(C(F)(F)F)cc2)C(=O)Cc2ccncc2)cc1OC.COc1ccc(NCCc2ccc(C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C24H23F3N2O3.C17H18F3NO2/c1-31-21-8-7-20(16-22(21)32-2)29(23(30)15-18-9-12-28-13-10-18)14-11-17-3-5-19(6-4-17)24(25,26)27;1-22-15-8-7-14(11-16(15)23-2)21-10-9-12-3-5-13(6-4-12)17(18,19)20/h3-10,12-13,16H,11,14-15H2,1-2H3;3-8,11,21H,9-10H2,1-2H3
InChIKeyHKANJNHVBDSELK-UHFFFAOYSA-N
MW769.78 g/mol
LogP9.31
Rot. Bonds14

About N-(3,4-dimethoxyphenyl)-2-pyridin-4-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline

N-(3,4-dimethoxyphenyl)-2-pyridin-4-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline (PubChem CID 158502253) has the molecular formula C41H41F6N3O5 and a molecular weight of 769.78 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-pyridin-4-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-pyridin-4-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline
PubChem CID158502253
Molecular FormulaC41H41F6N3O5
Molecular Weight769.78 g/mol
Exact Mass769.30
IUPAC NameN-(3,4-dimethoxyphenyl)-2-pyridin-4-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline
SMILESCOc1ccc(N(CCc2ccc(C(F)(F)F)cc2)C(=O)Cc2ccncc2)cc1OC.COc1ccc(NCCc2ccc(C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C24H23F3N2O3.C17H18F3NO2/c1-31-21-8-7-20(16-22(21)32-2)29(23(30)15-18-9-12-28-13-10-18)14-11-17-3-5-19(6-4-17)24(25,26)27;1-22-15-8-7-14(11-16(15)23-2)21-10-9-12-3-5-13(6-4-12)17(18,19)20/h3-10,12-13,16H,11,14-15H2,1-2H3;3-8,11,21H,9-10H2,1-2H3
InChIKeyHKANJNHVBDSELK-UHFFFAOYSA-N
XLogP9.31
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.78
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(3,4-dimethoxyphenyl)-2-methoxy-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;3,4-dimethoxy-N-[2-[4-(10,10,10-trifluorodecyl)phenyl]ethyl]aniline
CID 162143669
N-(3,4-dimethoxyphenyl)-2-phenyl-N'-pyridin-3-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 25011804
(2R)-N-(3,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-2-(methylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride
CID 68728602
2-amino-N-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 25181697
2-(N-acetyl-3,4-dimethoxyanilino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 113174860
3-(N-acetyl-3,4-dimethoxyanilino)-N-methyl-N-(2-pyridin-4-ylethyl)propanamide
CID 113130223
N-(3,4-dimethoxyphenyl)-N'-[(4-methylphenyl)methyl]-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide;3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-3-oxo-2-phenylpropanoic acid
CID 158942975
2-amino-N-(1,3-benzodioxol-5-yl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;2-amino-N-(3,4-dimethoxyphenyl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 158682423
3-methoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline;2-[4-(trifluoromethyl)phenyl]acetic acid
CID 162022278
N-(3,4-dimethoxyphenyl)-3-[methyl(2-pyridin-4-ylethyl)amino]propanamide
CID 109026232
2-(5-acetyl-2-methoxyphenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 31146981
4-bromo-3-methoxy-N-(2-pyridin-4-ylethyl)aniline
CID 82868263

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-pyridin-4-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-pyridin-4-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline (CID 158502253) is N-(3,4-dimethoxyphenyl)-2-pyridin-4-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-pyridin-4-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-pyridin-4-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline is COc1ccc(N(CCc2ccc(C(F)(F)F)cc2)C(=O)Cc2ccncc2)cc1OC.COc1ccc(NCCc2ccc(C(F)(F)F)cc2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-pyridin-4-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline?
The InChIKey is HKANJNHVBDSELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O3.C17H18F3NO2/c1-31-21-8-7-20(16-22(21)32-2)29(23(30)15-18-9-12-28-13-10-18)14-11-17-3-5-19(6-4-17)24(25,26)27;1-22-15-8-7-14(11-16(15)23-2)21-10-9-12-3-5-13(6-4-12)17(18,19)20/h3-10,12-13,16H,11,14-15H2,1-2H3;3-8,11,21H,9-10H2,1-2H3.
What are the key properties of N-(3,4-dimethoxyphenyl)-2-pyridin-4-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline?
N-(3,4-dimethoxyphenyl)-2-pyridin-4-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline has a molecular weight of 769.78 g/mol, XLogP of 9.31, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-pyridin-4-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline is sourced from PubChem (CID 158502253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).