(2S)-2-amino-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3,3,3-trifluoro-2-(3-methoxyphenyl)propanamide

C21H26F3N3O3 — CID 99792628

IUPAC(2S)-2-amino-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3,3,3-trifluoro-2-(3-methoxyphenyl)propanamide
SMILESCOc1cccc([C@@H](CNC(=O)[C@@](N)(c2cccc(OC)c2)C(F)(F)F)N(C)C)c1
InChIInChI=1S/C21H26F3N3O3/c1-27(2)18(14-7-5-9-16(11-14)29-3)13-26-19(28)20(25,21(22,23)24)15-8-6-10-17(12-15)30-4/h5-12,18H,13,25H2,1-4H3,(H,26,28)/t18-,20+/m1/s1
InChIKeyXQEUTWSQYUMDLX-QUCCMNQESA-N
MW425.45 g/mol
LogP2.84
Rot. Bonds8

About (2S)-2-amino-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3,3,3-trifluoro-2-(3-methoxyphenyl)propanamide

(2S)-2-amino-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3,3,3-trifluoro-2-(3-methoxyphenyl)propanamide (PubChem CID 99792628) has the molecular formula C21H26F3N3O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3,3,3-trifluoro-2-(3-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3,3,3-trifluoro-2-(3-methoxyphenyl)propanamide
PubChem CID99792628
Molecular FormulaC21H26F3N3O3
Molecular Weight425.45 g/mol
Exact Mass425.19
IUPAC Name(2S)-2-amino-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3,3,3-trifluoro-2-(3-methoxyphenyl)propanamide
SMILESCOc1cccc([C@@H](CNC(=O)[C@@](N)(c2cccc(OC)c2)C(F)(F)F)N(C)C)c1
InChIInChI=1S/C21H26F3N3O3/c1-27(2)18(14-7-5-9-16(11-14)29-3)13-26-19(28)20(25,21(22,23)24)15-8-6-10-17(12-15)30-4/h5-12,18H,13,25H2,1-4H3,(H,26,28)/t18-,20+/m1/s1
InChIKeyXQEUTWSQYUMDLX-QUCCMNQESA-N
XLogP2.84
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
CID 54991399
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 51186668
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 79203822
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 51186682
2-amino-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-phenylacetamide
CID 119830994
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2,3-dimethoxybenzamide
CID 45001541
2-[2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2-oxoethoxy]acetic acid
CID 94014886
2-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]benzamide
CID 45001535
4-amino-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]butanamide
CID 24710565
5-bromo-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 51150957
2-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]carbamoylamino]acetic acid
CID 43445772
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008766

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3,3,3-trifluoro-2-(3-methoxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3,3,3-trifluoro-2-(3-methoxyphenyl)propanamide (CID 99792628) is (2S)-2-amino-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3,3,3-trifluoro-2-(3-methoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3,3,3-trifluoro-2-(3-methoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3,3,3-trifluoro-2-(3-methoxyphenyl)propanamide is COc1cccc([C@@H](CNC(=O)[C@@](N)(c2cccc(OC)c2)C(F)(F)F)N(C)C)c1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3,3,3-trifluoro-2-(3-methoxyphenyl)propanamide?
The InChIKey is XQEUTWSQYUMDLX-QUCCMNQESA-N. The full InChI is InChI=1S/C21H26F3N3O3/c1-27(2)18(14-7-5-9-16(11-14)29-3)13-26-19(28)20(25,21(22,23)24)15-8-6-10-17(12-15)30-4/h5-12,18H,13,25H2,1-4H3,(H,26,28)/t18-,20+/m1/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3,3,3-trifluoro-2-(3-methoxyphenyl)propanamide?
(2S)-2-amino-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3,3,3-trifluoro-2-(3-methoxyphenyl)propanamide has a molecular weight of 425.45 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3,3,3-trifluoro-2-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 99792628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).