(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanamide

C40H43F3N6O6 — CID 70068560

IUPAC(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanamide
SMILESC[C@H](NC(=O)Cc1cccc(C(F)(F)F)c1)C(=O)NCC(=O)Nc1ccccc1.Cc1ccc(CC(=O)N[C@@H](C)C(=O)NCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C20H20F3N3O3.C20H23N3O3/c1-13(19(29)24-12-18(28)26-16-8-3-2-4-9-16)25-17(27)11-14-6-5-7-15(10-14)20(21,22)23;1-14-8-10-16(11-9-14)12-18(24)22-15(2)20(26)21-13-19(25)23-17-6-4-3-5-7-17/h2-10,13H,11-12H2,1H3,(H,24,29)(H,25,27)(H,26,28);3-11,15H,12-13H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)/t13-;15-/m00/s1
InChIKeyDLGUEWVLRQTUNP-VMFAFTOVSA-N
MW760.81 g/mol
LogP4.30
Rot. Bonds14

About (2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanamide

(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanamide (PubChem CID 70068560) has the molecular formula C40H43F3N6O6 and a molecular weight of 760.81 g/mol. Its IUPAC name is (2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanamide
PubChem CID70068560
Molecular FormulaC40H43F3N6O6
Molecular Weight760.81 g/mol
Exact Mass760.32
IUPAC Name(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanamide
SMILESC[C@H](NC(=O)Cc1cccc(C(F)(F)F)c1)C(=O)NCC(=O)Nc1ccccc1.Cc1ccc(CC(=O)N[C@@H](C)C(=O)NCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C20H20F3N3O3.C20H23N3O3/c1-13(19(29)24-12-18(28)26-16-8-3-2-4-9-16)25-17(27)11-14-6-5-7-15(10-14)20(21,22)23;1-14-8-10-16(11-9-14)12-18(24)22-15(2)20(26)21-13-19(25)23-17-6-4-3-5-7-17/h2-10,13H,11-12H2,1H3,(H,24,29)(H,25,27)(H,26,28);3-11,15H,12-13H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)/t13-;15-/m00/s1
InChIKeyDLGUEWVLRQTUNP-VMFAFTOVSA-N
XLogP4.30
TPSA174.60 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.81
LogP ≤ 54.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanamide with MolForge

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Related Compounds

(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(3-fluorophenyl)acetyl]amino]propanamide;(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(4-fluorophenyl)acetyl]amino]propanamide;(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(3-methylphenyl)acetyl]amino]propanamide;(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanamide
CID 173254230
N-methyl-2-[4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]acetamide
CID 38402676
N-(4-anilinophenyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 161345978
methyl 2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60637965
(2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 51968871
2-(4-methoxyphenyl)-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]acetamide
CID 112999418
N-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 4848940
N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-2-phenylacetamide
CID 26686373
3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 43238852
N-(1-hydroxypropan-2-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 43418851
2-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 4877482
1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4531191

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanamide?
The IUPAC name of (2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanamide (CID 70068560) is (2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanamide is C[C@H](NC(=O)Cc1cccc(C(F)(F)F)c1)C(=O)NCC(=O)Nc1ccccc1.Cc1ccc(CC(=O)N[C@@H](C)C(=O)NCC(=O)Nc2ccccc2)cc1.
What is the InChIKey of (2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanamide?
The InChIKey is DLGUEWVLRQTUNP-VMFAFTOVSA-N. The full InChI is InChI=1S/C20H20F3N3O3.C20H23N3O3/c1-13(19(29)24-12-18(28)26-16-8-3-2-4-9-16)25-17(27)11-14-6-5-7-15(10-14)20(21,22)23;1-14-8-10-16(11-9-14)12-18(24)22-15(2)20(26)21-13-19(25)23-17-6-4-3-5-7-17/h2-10,13H,11-12H2,1H3,(H,24,29)(H,25,27)(H,26,28);3-11,15H,12-13H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)/t13-;15-/m00/s1.
What are the key properties of (2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanamide?
(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanamide has a molecular weight of 760.81 g/mol, XLogP of 4.30, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanamide is sourced from PubChem (CID 70068560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).