1,3-difluoro-5-methylbenzene;[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylpyrrolidine-2-carboxylate;2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetamide

C41H54F5N7O8 — CID 145149997

IUPAC1,3-difluoro-5-methylbenzene;[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylpyrrolidine-2-carboxylate;2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetamide
SMILESCC(C)NC(=O)C1CCCCN1C(=O)C1CCCN1C(=O)CC(C)OC(=O)C1CCCN1C=O.Cc1cc(F)cc(F)c1.NC(=O)CNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H38N4O6.C10H10F3N3O2.C7H6F2/c1-16(2)25-22(31)18-8-4-5-12-28(18)23(32)19-9-7-13-27(19)21(30)14-17(3)34-24(33)20-10-6-11-26(20)15-29;11-10(12,13)6-1-3-7(4-2-6)16-9(18)15-5-8(14)17;1-5-2-6(8)4-7(9)3-5/h15-20H,4-14H2,1-3H3,(H,25,31);1-4H,5H2,(H2,14,17)(H2,15,16,18);2-4H,1H3
InChIKeyCUWYWQVFPXFHHY-UHFFFAOYSA-N
MW867.91 g/mol
LogP4.41
Rot. Bonds11

About 1,3-difluoro-5-methylbenzene;[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylpyrrolidine-2-carboxylate;2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetamide

1,3-difluoro-5-methylbenzene;[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylpyrrolidine-2-carboxylate;2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetamide (PubChem CID 145149997) has the molecular formula C41H54F5N7O8 and a molecular weight of 867.91 g/mol. Its IUPAC name is 1,3-difluoro-5-methylbenzene;[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylpyrrolidine-2-carboxylate;2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetamide.

Molecular Properties

Compound Name1,3-difluoro-5-methylbenzene;[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylpyrrolidine-2-carboxylate;2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetamide
PubChem CID145149997
Molecular FormulaC41H54F5N7O8
Molecular Weight867.91 g/mol
Exact Mass867.40
IUPAC Name1,3-difluoro-5-methylbenzene;[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylpyrrolidine-2-carboxylate;2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetamide
SMILESCC(C)NC(=O)C1CCCCN1C(=O)C1CCCN1C(=O)CC(C)OC(=O)C1CCCN1C=O.Cc1cc(F)cc(F)c1.NC(=O)CNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H38N4O6.C10H10F3N3O2.C7H6F2/c1-16(2)25-22(31)18-8-4-5-12-28(18)23(32)19-9-7-13-27(19)21(30)14-17(3)34-24(33)20-10-6-11-26(20)15-29;11-10(12,13)6-1-3-7(4-2-6)16-9(18)15-5-8(14)17;1-5-2-6(8)4-7(9)3-5/h15-20H,4-14H2,1-3H3,(H,25,31);1-4H,5H2,(H2,14,17)(H2,15,16,18);2-4H,1H3
InChIKeyCUWYWQVFPXFHHY-UHFFFAOYSA-N
XLogP4.41
TPSA200.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500867.91
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,3-difluoro-5-methylbenzene;[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylpyrrolidine-2-carboxylate;2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetamide with MolForge

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Related Compounds

[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylazepane-2-carboxylate
CID 137382095
ethane;2-[(3-ethylphenyl)carbamoylamino]acetamide;[4-oxo-4-[2-[2-(1-oxopropan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-methylpyrrolidine-2-carboxylate;toluene
CID 144801382
[4-oxo-4-[2-[3-(propan-2-ylcarbamoyl)morpholine-4-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylpyrrolidine-2-carboxylate
CID 145150044
1,3-difluoro-5-methylbenzene;N-(3,4-dimethylphenyl)formamide;2-(methylamino)acetamide;[3-oxo-3-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]propyl] 1-formyl-4-methylpyrrolidine-2-carboxylate
CID 145149949
ethyl (2S,4R)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxylate
CID 134213487
[3-[4-hydroxy-2-[2-(1-oxopropan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl] 1,4-dimethylpyrrolidine-2-carboxylate;2-(phenylcarbamoylamino)acetamide;toluene
CID 144801393
(2S)-1-[2-[(3,5-difluorophenyl)carbamoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 95319810
[4-oxo-4-[2-[2-(1-oxopropan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] formate
CID 137381959
[3-[2-[2-[[1-[(4R)-2,4-dimethylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl] formate;2-(pyridin-2-ylcarbamoylamino)acetamide;toluene
CID 145149991
(2S)-1-[2-[4-(trifluoromethyl)anilino]acetyl]pyrrolidine-2-carboxamide
CID 143897244
1-(cyclohexanecarbonyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 55741414
(2S)-1-[3-amino-3-(2-methylphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide;ethane
CID 176681444

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-methylbenzene;[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylpyrrolidine-2-carboxylate;2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetamide?
The IUPAC name of 1,3-difluoro-5-methylbenzene;[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylpyrrolidine-2-carboxylate;2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetamide (CID 145149997) is 1,3-difluoro-5-methylbenzene;[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylpyrrolidine-2-carboxylate;2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetamide.
What is the SMILES notation for 1,3-difluoro-5-methylbenzene;[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylpyrrolidine-2-carboxylate;2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetamide?
The canonical SMILES for 1,3-difluoro-5-methylbenzene;[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylpyrrolidine-2-carboxylate;2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetamide is CC(C)NC(=O)C1CCCCN1C(=O)C1CCCN1C(=O)CC(C)OC(=O)C1CCCN1C=O.Cc1cc(F)cc(F)c1.NC(=O)CNC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1,3-difluoro-5-methylbenzene;[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylpyrrolidine-2-carboxylate;2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetamide?
The InChIKey is CUWYWQVFPXFHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O6.C10H10F3N3O2.C7H6F2/c1-16(2)25-22(31)18-8-4-5-12-28(18)23(32)19-9-7-13-27(19)21(30)14-17(3)34-24(33)20-10-6-11-26(20)15-29;11-10(12,13)6-1-3-7(4-2-6)16-9(18)15-5-8(14)17;1-5-2-6(8)4-7(9)3-5/h15-20H,4-14H2,1-3H3,(H,25,31);1-4H,5H2,(H2,14,17)(H2,15,16,18);2-4H,1H3.
What are the key properties of 1,3-difluoro-5-methylbenzene;[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylpyrrolidine-2-carboxylate;2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetamide?
1,3-difluoro-5-methylbenzene;[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylpyrrolidine-2-carboxylate;2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetamide has a molecular weight of 867.91 g/mol, XLogP of 4.41, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-methylbenzene;[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylpyrrolidine-2-carboxylate;2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetamide is sourced from PubChem (CID 145149997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).