(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

C52H62F6N2O6 — CID 162143669

IUPAC(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
SMILESCOc1ccc(N(CCc2ccc(C(F)(F)F)cc2)C(=O)[C@@H](OC)c2ccccc2)cc1OC.COc1ccc(NCCc2ccc(CCCCCCCCCC(F)(F)F)cc2)cc1OC
InChIInChI=1S/C26H26F3NO4.C26H36F3NO2/c1-32-22-14-13-21(17-23(22)33-2)30(25(31)24(34-3)19-7-5-4-6-8-19)16-15-18-9-11-20(12-10-18)26(27,28)29;1-31-24-16-15-23(20-25(24)32-2)30-19-17-22-13-11-21(12-14-22)10-8-6-4-3-5-7-9-18-26(27,28)29/h4-14,17,24H,15-16H2,1-3H3;11-16,20,30H,3-10,17-19H2,1-2H3/t24-;/m0./s1
InChIKeyZKGNTXMJJISLSL-JIDHJSLPSA-N
MW925.06 g/mol
LogP13.27
Rot. Bonds24

About (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

(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 (PubChem CID 162143669) has the molecular formula C52H62F6N2O6 and a molecular weight of 925.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162143669
Molecular FormulaC52H62F6N2O6
Molecular Weight925.06 g/mol
Exact Mass924.45
IUPAC Name(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
SMILESCOc1ccc(N(CCc2ccc(C(F)(F)F)cc2)C(=O)[C@@H](OC)c2ccccc2)cc1OC.COc1ccc(NCCc2ccc(CCCCCCCCCC(F)(F)F)cc2)cc1OC
InChIInChI=1S/C26H26F3NO4.C26H36F3NO2/c1-32-22-14-13-21(17-23(22)33-2)30(25(31)24(34-3)19-7-5-4-6-8-19)16-15-18-9-11-20(12-10-18)26(27,28)29;1-31-24-16-15-23(20-25(24)32-2)30-19-17-22-13-11-21(12-14-22)10-8-6-4-3-5-7-9-18-26(27,28)29/h4-14,17,24H,15-16H2,1-3H3;11-16,20,30H,3-10,17-19H2,1-2H3/t24-;/m0./s1
InChIKeyZKGNTXMJJISLSL-JIDHJSLPSA-N
XLogP13.27
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.06
LogP ≤ 513.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
(2R)-N-(3,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-2-(methylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride
CID 68728602
3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-N,N-diethyl-2-phenylbut-3-enamide
CID 70298408
N-(3,4-dimethoxyphenyl)-2-phenyl-N'-pyridin-3-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 25011804
2-amino-N-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 25181697
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
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-(3-fluoro-4-methoxyphenyl)-2-(2-methoxyphenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 25183549
(2R)-2-[3,4-dimethoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide
CID 69043156
[2-[3-methoxy-4-methyl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl] acetate
CID 91300435
(2R)-2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetic acid
CID 59553641
2-[3,4-dimethyl-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide
CID 69041685

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(N(CCc2ccc(C(F)(F)F)cc2)C(=O)[C@@H](OC)c2ccccc2)cc1OC.COc1ccc(NCCc2ccc(CCCCCCCCCC(F)(F)F)cc2)cc1OC.
What is the InChIKey of (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?
The InChIKey is ZKGNTXMJJISLSL-JIDHJSLPSA-N. The full InChI is InChI=1S/C26H26F3NO4.C26H36F3NO2/c1-32-22-14-13-21(17-23(22)33-2)30(25(31)24(34-3)19-7-5-4-6-8-19)16-15-18-9-11-20(12-10-18)26(27,28)29;1-31-24-16-15-23(20-25(24)32-2)30-19-17-22-13-11-21(12-14-22)10-8-6-4-3-5-7-9-18-26(27,28)29/h4-14,17,24H,15-16H2,1-3H3;11-16,20,30H,3-10,17-19H2,1-2H3/t24-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 925.06 g/mol, XLogP of 13.27, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162143669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).