chlorobenzene;N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-formylanilino)acetamide;ethane;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile

C32H36ClF3N6O4 — CID 144779547

IUPACchlorobenzene;N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-formylanilino)acetamide;ethane;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile
SMILESCC.Clc1ccccc1.N#Cc1ccnc(N2CCC(O)C2=O)n1.O=CN(CC(=O)NC1CCC(F)(F)CC1)c1cccc(F)c1
InChIInChI=1S/C15H17F3N2O2.C9H8N4O2.C6H5Cl.C2H6/c16-11-2-1-3-13(8-11)20(10-21)9-14(22)19-12-4-6-15(17,18)7-5-12;10-5-6-1-3-11-9(12-6)13-4-2-7(14)8(13)15;7-6-4-2-1-3-5-6;1-2/h1-3,8,10,12H,4-7,9H2,(H,19,22);1,3,7,14H,2,4H2;1-5H;1-2H3
InChIKeyALVWZGUZFZIFPT-UHFFFAOYSA-N
MW661.13 g/mol
LogP5.29
Rot. Bonds6

About chlorobenzene;N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-formylanilino)acetamide;ethane;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile

chlorobenzene;N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-formylanilino)acetamide;ethane;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile (PubChem CID 144779547) has the molecular formula C32H36ClF3N6O4 and a molecular weight of 661.13 g/mol. Its IUPAC name is chlorobenzene;N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-formylanilino)acetamide;ethane;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Namechlorobenzene;N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-formylanilino)acetamide;ethane;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile
PubChem CID144779547
Molecular FormulaC32H36ClF3N6O4
Molecular Weight661.13 g/mol
Exact Mass660.24
IUPAC Namechlorobenzene;N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-formylanilino)acetamide;ethane;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile
SMILESCC.Clc1ccccc1.N#Cc1ccnc(N2CCC(O)C2=O)n1.O=CN(CC(=O)NC1CCC(F)(F)CC1)c1cccc(F)c1
InChIInChI=1S/C15H17F3N2O2.C9H8N4O2.C6H5Cl.C2H6/c16-11-2-1-3-13(8-11)20(10-21)9-14(22)19-12-4-6-15(17,18)7-5-12;10-5-6-1-3-11-9(12-6)13-4-2-7(14)8(13)15;7-6-4-2-1-3-5-6;1-2/h1-3,8,10,12H,4-7,9H2,(H,19,22);1,3,7,14H,2,4H2;1-5H;1-2H3
InChIKeyALVWZGUZFZIFPT-UHFFFAOYSA-N
XLogP5.29
TPSA139.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.13
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chlorobenzene;N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-formylanilino)acetamide;ethane;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile?
The IUPAC name of chlorobenzene;N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-formylanilino)acetamide;ethane;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile (CID 144779547) is chlorobenzene;N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-formylanilino)acetamide;ethane;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile.
What is the SMILES notation for chlorobenzene;N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-formylanilino)acetamide;ethane;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile?
The canonical SMILES for chlorobenzene;N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-formylanilino)acetamide;ethane;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile is CC.Clc1ccccc1.N#Cc1ccnc(N2CCC(O)C2=O)n1.O=CN(CC(=O)NC1CCC(F)(F)CC1)c1cccc(F)c1.
What is the InChIKey of chlorobenzene;N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-formylanilino)acetamide;ethane;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile?
The InChIKey is ALVWZGUZFZIFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2.C9H8N4O2.C6H5Cl.C2H6/c16-11-2-1-3-13(8-11)20(10-21)9-14(22)19-12-4-6-15(17,18)7-5-12;10-5-6-1-3-11-9(12-6)13-4-2-7(14)8(13)15;7-6-4-2-1-3-5-6;1-2/h1-3,8,10,12H,4-7,9H2,(H,19,22);1,3,7,14H,2,4H2;1-5H;1-2H3.
What are the key properties of chlorobenzene;N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-formylanilino)acetamide;ethane;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile?
chlorobenzene;N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-formylanilino)acetamide;ethane;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile has a molecular weight of 661.13 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-formylanilino)acetamide;ethane;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile is sourced from PubChem (CID 144779547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).