(2S)-N-methyl-2-phenyl-2-[3-(trifluoromethoxy)-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]acetamide;hydrochloride

C26H25ClF6N2O2 — CID 87668307

IUPAC(2S)-N-methyl-2-phenyl-2-[3-(trifluoromethoxy)-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]acetamide;hydrochloride
SMILESCNC(=O)[C@H](c1ccccc1)N(CCCc1ccc(C(F)(F)F)cc1)c1cccc(OC(F)(F)F)c1.Cl
InChIInChI=1S/C26H24F6N2O2.ClH/c1-33-24(35)23(19-8-3-2-4-9-19)34(21-10-5-11-22(17-21)36-26(30,31)32)16-6-7-18-12-14-20(15-13-18)25(27,28)29;/h2-5,8-15,17,23H,6-7,16H2,1H3,(H,33,35);1H/t23-;/m0./s1
InChIKeyIYKRQGJTXBKQPD-BQAIUKQQSA-N
MW546.94 g/mol
LogP6.95
Rot. Bonds9

About (2S)-N-methyl-2-phenyl-2-[3-(trifluoromethoxy)-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]acetamide;hydrochloride

(2S)-N-methyl-2-phenyl-2-[3-(trifluoromethoxy)-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]acetamide;hydrochloride (PubChem CID 87668307) has the molecular formula C26H25ClF6N2O2 and a molecular weight of 546.94 g/mol. Its IUPAC name is (2S)-N-methyl-2-phenyl-2-[3-(trifluoromethoxy)-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]acetamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-methyl-2-phenyl-2-[3-(trifluoromethoxy)-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]acetamide;hydrochloride
PubChem CID87668307
Molecular FormulaC26H25ClF6N2O2
Molecular Weight546.94 g/mol
Exact Mass546.15
IUPAC Name(2S)-N-methyl-2-phenyl-2-[3-(trifluoromethoxy)-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]acetamide;hydrochloride
SMILESCNC(=O)[C@H](c1ccccc1)N(CCCc1ccc(C(F)(F)F)cc1)c1cccc(OC(F)(F)F)c1.Cl
InChIInChI=1S/C26H24F6N2O2.ClH/c1-33-24(35)23(19-8-3-2-4-9-19)34(21-10-5-11-22(17-21)36-26(30,31)32)16-6-7-18-12-14-20(15-13-18)25(27,28)29;/h2-5,8-15,17,23H,6-7,16H2,1H3,(H,33,35);1H/t23-;/m0./s1
InChIKeyIYKRQGJTXBKQPD-BQAIUKQQSA-N
XLogP6.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.94
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,4-dimethyl-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide
CID 69041685
N-methyl-2-[4-methyl-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-2-phenylacetamide
CID 69039769
(2S)-2-[2-fluoro-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide
CID 69044596
(2R)-2-[3,4-dimethoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide
CID 69043156
(2R)-N-methyl-2-(3-methyl-N-[2-[3-[4-(trifluoromethyl)phenyl]propyl]phenyl]anilino)-2-phenylacetamide
CID 69094498
(2R)-2-[4-fluoro-3-(trifluoromethoxy)-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-2-phenylacetamide
CID 87668640
(2R)-2-[3,4-dimethoxy-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-N-methyl-2-phenylacetamide
CID 69041629
2-[4-chloro-N-[3-(4-methoxyphenyl)propyl]anilino]-N-methyl-2-phenylacetamide
CID 69039817
(2S)-2-[4-chloro-3-methyl-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-N-methyl-2-phenylacetamide
CID 69041144
2-[4-fluoro-3-methyl-N-[3-(4-methylsulfonylphenyl)propyl]anilino]-N-methyl-2-phenylacetamide
CID 69043321
(2R)-N-methyl-2-phenyl-2-[[(1R)-1-[3-(trifluoromethoxy)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]acetamide
CID 59553522
N-methyl-2-phenyl-2-[[(1R)-1-[3-(trifluoromethoxy)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]acetamide
CID 87566527

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-2-phenyl-2-[3-(trifluoromethoxy)-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]acetamide;hydrochloride?
The IUPAC name of (2S)-N-methyl-2-phenyl-2-[3-(trifluoromethoxy)-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]acetamide;hydrochloride (CID 87668307) is (2S)-N-methyl-2-phenyl-2-[3-(trifluoromethoxy)-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]acetamide;hydrochloride.
What is the SMILES notation for (2S)-N-methyl-2-phenyl-2-[3-(trifluoromethoxy)-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]acetamide;hydrochloride?
The canonical SMILES for (2S)-N-methyl-2-phenyl-2-[3-(trifluoromethoxy)-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]acetamide;hydrochloride is CNC(=O)[C@H](c1ccccc1)N(CCCc1ccc(C(F)(F)F)cc1)c1cccc(OC(F)(F)F)c1.Cl.
What is the InChIKey of (2S)-N-methyl-2-phenyl-2-[3-(trifluoromethoxy)-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]acetamide;hydrochloride?
The InChIKey is IYKRQGJTXBKQPD-BQAIUKQQSA-N. The full InChI is InChI=1S/C26H24F6N2O2.ClH/c1-33-24(35)23(19-8-3-2-4-9-19)34(21-10-5-11-22(17-21)36-26(30,31)32)16-6-7-18-12-14-20(15-13-18)25(27,28)29;/h2-5,8-15,17,23H,6-7,16H2,1H3,(H,33,35);1H/t23-;/m0./s1.
What are the key properties of (2S)-N-methyl-2-phenyl-2-[3-(trifluoromethoxy)-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]acetamide;hydrochloride?
(2S)-N-methyl-2-phenyl-2-[3-(trifluoromethoxy)-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]acetamide;hydrochloride has a molecular weight of 546.94 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-2-phenyl-2-[3-(trifluoromethoxy)-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]acetamide;hydrochloride is sourced from PubChem (CID 87668307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).