(2R)-N-(3,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-2-(methylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride

C27H30ClF3N2O4 — CID 68728602

IUPAC(2R)-N-(3,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-2-(methylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride
SMILESCN[C@@H](C(=O)N(CCc1ccc(C(F)(F)F)cc1)c1ccc(OC)c(OC)c1)c1ccccc1OC.Cl
InChIInChI=1S/C27H29F3N2O4.ClH/c1-31-25(21-7-5-6-8-22(21)34-2)26(33)32(20-13-14-23(35-3)24(17-20)36-4)16-15-18-9-11-19(12-10-18)27(28,29)30;/h5-14,17,25,31H,15-16H2,1-4H3;1H/t25-;/m1./s1
InChIKeyUQFAOTVWKVINQK-VQIWEWKSSA-N
MW538.99 g/mol
LogP5.69
Rot. Bonds10

About (2R)-N-(3,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-2-(methylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride

(2R)-N-(3,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-2-(methylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride (PubChem CID 68728602) has the molecular formula C27H30ClF3N2O4 and a molecular weight of 538.99 g/mol. Its IUPAC name is (2R)-N-(3,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-2-(methylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride.

Molecular Properties

Compound Name(2R)-N-(3,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-2-(methylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride
PubChem CID68728602
Molecular FormulaC27H30ClF3N2O4
Molecular Weight538.99 g/mol
Exact Mass538.18
IUPAC Name(2R)-N-(3,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-2-(methylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride
SMILESCN[C@@H](C(=O)N(CCc1ccc(C(F)(F)F)cc1)c1ccc(OC)c(OC)c1)c1ccccc1OC.Cl
InChIInChI=1S/C27H29F3N2O4.ClH/c1-31-25(21-7-5-6-8-22(21)34-2)26(33)32(20-13-14-23(35-3)24(17-20)36-4)16-15-18-9-11-19(12-10-18)27(28,29)30;/h5-14,17,25,31H,15-16H2,1-4H3;1H/t25-;/m1./s1
InChIKeyUQFAOTVWKVINQK-VQIWEWKSSA-N
XLogP5.69
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.99
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-(3-fluoro-4-methoxyphenyl)-2-(2-methoxyphenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 25183549
2-amino-N-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 25181697
3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-N,N-diethyl-2-phenylbut-3-enamide
CID 70298408
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
N-(3,4-dimethoxyphenyl)-2-phenyl-N'-pyridin-3-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 25011804
(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
2-amino-2-(2-methoxyphenyl)-N-(6-methoxy-3-pyridinyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58007603
(2R)-2-[3,4-dimethoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide
CID 69043156
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)-2-amino-N-(3,4-dimethylphenyl)-2-thiophen-2-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride
CID 68725094
tert-butyl N-[(1R)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxo-1-thiophen-2-ylethyl]carbamate
CID 68935412

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-2-(methylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride?
The IUPAC name of (2R)-N-(3,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-2-(methylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride (CID 68728602) is (2R)-N-(3,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-2-(methylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride.
What is the SMILES notation for (2R)-N-(3,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-2-(methylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride?
The canonical SMILES for (2R)-N-(3,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-2-(methylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride is CN[C@@H](C(=O)N(CCc1ccc(C(F)(F)F)cc1)c1ccc(OC)c(OC)c1)c1ccccc1OC.Cl.
What is the InChIKey of (2R)-N-(3,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-2-(methylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride?
The InChIKey is UQFAOTVWKVINQK-VQIWEWKSSA-N. The full InChI is InChI=1S/C27H29F3N2O4.ClH/c1-31-25(21-7-5-6-8-22(21)34-2)26(33)32(20-13-14-23(35-3)24(17-20)36-4)16-15-18-9-11-19(12-10-18)27(28,29)30;/h5-14,17,25,31H,15-16H2,1-4H3;1H/t25-;/m1./s1.
What are the key properties of (2R)-N-(3,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-2-(methylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride?
(2R)-N-(3,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-2-(methylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride has a molecular weight of 538.99 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-2-(methylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride is sourced from PubChem (CID 68728602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).