(2R)-2-[[(3S)-3-(3,4-diethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide

C29H33F3N2O3 — CID 69046035

IUPAC(2R)-2-[[(3S)-3-(3,4-diethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
SMILESCCOc1ccc([C@@H](CCN[C@@H](C(=O)NC)c2ccccc2)c2ccc(C(F)(F)F)cc2)cc1OCC
InChIInChI=1S/C29H33F3N2O3/c1-4-36-25-16-13-22(19-26(25)37-5-2)24(20-11-14-23(15-12-20)29(30,31)32)17-18-34-27(28(35)33-3)21-9-7-6-8-10-21/h6-16,19,24,27,34H,4-5,17-18H2,1-3H3,(H,33,35)/t24-,27+/m0/s1
InChIKeyGFJILDZGFZKTKV-RPLLCQBOSA-N
MW514.59 g/mol
LogP6.10
Rot. Bonds12

About (2R)-2-[[(3S)-3-(3,4-diethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide

(2R)-2-[[(3S)-3-(3,4-diethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide (PubChem CID 69046035) has the molecular formula C29H33F3N2O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is (2R)-2-[[(3S)-3-(3,4-diethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[[(3S)-3-(3,4-diethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
PubChem CID69046035
Molecular FormulaC29H33F3N2O3
Molecular Weight514.59 g/mol
Exact Mass514.24
IUPAC Name(2R)-2-[[(3S)-3-(3,4-diethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
SMILESCCOc1ccc([C@@H](CCN[C@@H](C(=O)NC)c2ccccc2)c2ccc(C(F)(F)F)cc2)cc1OCC
InChIInChI=1S/C29H33F3N2O3/c1-4-36-25-16-13-22(19-26(25)37-5-2)24(20-11-14-23(15-12-20)29(30,31)32)17-18-34-27(28(35)33-3)21-9-7-6-8-10-21/h6-16,19,24,27,34H,4-5,17-18H2,1-3H3,(H,33,35)/t24-,27+/m0/s1
InChIKeyGFJILDZGFZKTKV-RPLLCQBOSA-N
XLogP6.10
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[(3S)-3-(3,4-diethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide with MolForge

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Related Compounds

(2R)-2-[[(3R)-3-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 69043257
(2R)-N-methyl-2-[[(3S)-3-(3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide;hydrochloride
CID 69041206
(2R)-2-[[(3R)-3-(3-chloro-4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 69042344
(2R)-2-[[(3R)-3-(4-fluoro-3-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 69042231
(2R)-2-[[(3S)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propyl]amino]-N-methyl-2-phenylacetamide
CID 69041447
(2R)-2-[[(3S)-3-(3,4-dihydro-2H-chromen-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 69045330
(2R)-2-[[(3S)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 69043403
(2R)-2-[[(3S)-3-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide
CID 69040515
2-(3,4-diethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 68775083
(2R)-2-[[(3S)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide
CID 69041237
(2S)-2-(4-ethylphenyl)-2-[[(3R)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide
CID 69040873
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 18544546

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3S)-3-(3,4-diethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide?
The IUPAC name of (2R)-2-[[(3S)-3-(3,4-diethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide (CID 69046035) is (2R)-2-[[(3S)-3-(3,4-diethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[[(3S)-3-(3,4-diethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide?
The canonical SMILES for (2R)-2-[[(3S)-3-(3,4-diethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide is CCOc1ccc([C@@H](CCN[C@@H](C(=O)NC)c2ccccc2)c2ccc(C(F)(F)F)cc2)cc1OCC.
What is the InChIKey of (2R)-2-[[(3S)-3-(3,4-diethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide?
The InChIKey is GFJILDZGFZKTKV-RPLLCQBOSA-N. The full InChI is InChI=1S/C29H33F3N2O3/c1-4-36-25-16-13-22(19-26(25)37-5-2)24(20-11-14-23(15-12-20)29(30,31)32)17-18-34-27(28(35)33-3)21-9-7-6-8-10-21/h6-16,19,24,27,34H,4-5,17-18H2,1-3H3,(H,33,35)/t24-,27+/m0/s1.
What are the key properties of (2R)-2-[[(3S)-3-(3,4-diethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide?
(2R)-2-[[(3S)-3-(3,4-diethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide has a molecular weight of 514.59 g/mol, XLogP of 6.10, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3S)-3-(3,4-diethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 69046035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).