(2S)-2-[(3R)-3-acetamido-2-oxopyrrolidin-1-yl]-4-phenyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]butanamide;2-methylpropane;toluene

C38H51F3N4O3 — CID 142858646

IUPAC(2S)-2-[(3R)-3-acetamido-2-oxopyrrolidin-1-yl]-4-phenyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]butanamide;2-methylpropane;toluene
SMILESCC(=O)N[C@@H]1CCN([C@@H](CCc2ccccc2)C(=O)NCCCNCc2cccc(C(F)(F)F)c2)C1=O.CC(C)C.Cc1ccccc1
InChIInChI=1S/C27H33F3N4O3.C7H8.C4H10/c1-19(35)33-23-13-16-34(26(23)37)24(12-11-20-7-3-2-4-8-20)25(36)32-15-6-14-31-18-21-9-5-10-22(17-21)27(28,29)30;1-7-5-3-2-4-6-7;1-4(2)3/h2-5,7-10,17,23-24,31H,6,11-16,18H2,1H3,(H,32,36)(H,33,35);2-6H,1H3;4H,1-3H3/t23-,24+;;/m1../s1
InChIKeyWZUKDBYQLZTOLD-WCJQCITJSA-N
MW668.85 g/mol
LogP6.70
Rot. Bonds12

About (2S)-2-[(3R)-3-acetamido-2-oxopyrrolidin-1-yl]-4-phenyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]butanamide;2-methylpropane;toluene

(2S)-2-[(3R)-3-acetamido-2-oxopyrrolidin-1-yl]-4-phenyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]butanamide;2-methylpropane;toluene (PubChem CID 142858646) has the molecular formula C38H51F3N4O3 and a molecular weight of 668.85 g/mol. Its IUPAC name is (2S)-2-[(3R)-3-acetamido-2-oxopyrrolidin-1-yl]-4-phenyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]butanamide;2-methylpropane;toluene.

Molecular Properties

Compound Name(2S)-2-[(3R)-3-acetamido-2-oxopyrrolidin-1-yl]-4-phenyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]butanamide;2-methylpropane;toluene
PubChem CID142858646
Molecular FormulaC38H51F3N4O3
Molecular Weight668.85 g/mol
Exact Mass668.39
IUPAC Name(2S)-2-[(3R)-3-acetamido-2-oxopyrrolidin-1-yl]-4-phenyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]butanamide;2-methylpropane;toluene
SMILESCC(=O)N[C@@H]1CCN([C@@H](CCc2ccccc2)C(=O)NCCCNCc2cccc(C(F)(F)F)c2)C1=O.CC(C)C.Cc1ccccc1
InChIInChI=1S/C27H33F3N4O3.C7H8.C4H10/c1-19(35)33-23-13-16-34(26(23)37)24(12-11-20-7-3-2-4-8-20)25(36)32-15-6-14-31-18-21-9-5-10-22(17-21)27(28,29)30;1-7-5-3-2-4-6-7;1-4(2)3/h2-5,7-10,17,23-24,31H,6,11-16,18H2,1H3,(H,32,36)(H,33,35);2-6H,1H3;4H,1-3H3/t23-,24+;;/m1../s1
InChIKeyWZUKDBYQLZTOLD-WCJQCITJSA-N
XLogP6.70
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.85
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]acetamide
CID 28684436
5-formyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]pyridine-3-carboxamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene
CID 143783057
3-formyl-5-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]benzamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene
CID 143783093
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 55433580
3-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamoylamino]propanoic acid
CID 122009220
(2R)-2-(4-methylphenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 92801483
(2S)-2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 95291139
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
2-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 4877482
N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]benzo[b][1]benzazepine-11-carboxamide
CID 56643368
1-[3-(2-phenylethoxy)propyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 60543843
N-[(2S)-4-phenylbutan-2-yl]-3-(trifluoromethyl)benzamide
CID 2521792

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-3-acetamido-2-oxopyrrolidin-1-yl]-4-phenyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]butanamide;2-methylpropane;toluene?
The IUPAC name of (2S)-2-[(3R)-3-acetamido-2-oxopyrrolidin-1-yl]-4-phenyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]butanamide;2-methylpropane;toluene (CID 142858646) is (2S)-2-[(3R)-3-acetamido-2-oxopyrrolidin-1-yl]-4-phenyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]butanamide;2-methylpropane;toluene.
What is the SMILES notation for (2S)-2-[(3R)-3-acetamido-2-oxopyrrolidin-1-yl]-4-phenyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]butanamide;2-methylpropane;toluene?
The canonical SMILES for (2S)-2-[(3R)-3-acetamido-2-oxopyrrolidin-1-yl]-4-phenyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]butanamide;2-methylpropane;toluene is CC(=O)N[C@@H]1CCN([C@@H](CCc2ccccc2)C(=O)NCCCNCc2cccc(C(F)(F)F)c2)C1=O.CC(C)C.Cc1ccccc1.
What is the InChIKey of (2S)-2-[(3R)-3-acetamido-2-oxopyrrolidin-1-yl]-4-phenyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]butanamide;2-methylpropane;toluene?
The InChIKey is WZUKDBYQLZTOLD-WCJQCITJSA-N. The full InChI is InChI=1S/C27H33F3N4O3.C7H8.C4H10/c1-19(35)33-23-13-16-34(26(23)37)24(12-11-20-7-3-2-4-8-20)25(36)32-15-6-14-31-18-21-9-5-10-22(17-21)27(28,29)30;1-7-5-3-2-4-6-7;1-4(2)3/h2-5,7-10,17,23-24,31H,6,11-16,18H2,1H3,(H,32,36)(H,33,35);2-6H,1H3;4H,1-3H3/t23-,24+;;/m1../s1.
What are the key properties of (2S)-2-[(3R)-3-acetamido-2-oxopyrrolidin-1-yl]-4-phenyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]butanamide;2-methylpropane;toluene?
(2S)-2-[(3R)-3-acetamido-2-oxopyrrolidin-1-yl]-4-phenyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]butanamide;2-methylpropane;toluene has a molecular weight of 668.85 g/mol, XLogP of 6.70, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-3-acetamido-2-oxopyrrolidin-1-yl]-4-phenyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]butanamide;2-methylpropane;toluene is sourced from PubChem (CID 142858646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).