N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide

C24H23ClF4N4O3 — CID 58337253

IUPACN-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide
SMILESN/C(=N\C(=O)CN1CCC(F)CC1)c1cc(Cl)c2c(c1)CN(Cc1ccc(OC(F)(F)F)cc1)C2=O
InChIInChI=1S/C24H23ClF4N4O3/c25-19-10-15(22(30)31-20(34)13-32-7-5-17(26)6-8-32)9-16-12-33(23(35)21(16)19)11-14-1-3-18(4-2-14)36-24(27,28)29/h1-4,9-10,17H,5-8,11-13H2,(H2,30,31,34)
InChIKeyVUOTZSCVNDMNHC-UHFFFAOYSA-N
MW526.92 g/mol
LogP4.06
Rot. Bonds6

About N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide

N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide (PubChem CID 58337253) has the molecular formula C24H23ClF4N4O3 and a molecular weight of 526.92 g/mol. Its IUPAC name is N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide
PubChem CID58337253
Molecular FormulaC24H23ClF4N4O3
Molecular Weight526.92 g/mol
Exact Mass526.14
IUPAC NameN-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide
SMILESN/C(=N\C(=O)CN1CCC(F)CC1)c1cc(Cl)c2c(c1)CN(Cc1ccc(OC(F)(F)F)cc1)C2=O
InChIInChI=1S/C24H23ClF4N4O3/c25-19-10-15(22(30)31-20(34)13-32-7-5-17(26)6-8-32)9-16-12-33(23(35)21(16)19)11-14-1-3-18(4-2-14)36-24(27,28)29/h1-4,9-10,17H,5-8,11-13H2,(H2,30,31,34)
InChIKeyVUOTZSCVNDMNHC-UHFFFAOYSA-N
XLogP4.06
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.92
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide?
The IUPAC name of N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide (CID 58337253) is N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide.
What is the SMILES notation for N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide?
The canonical SMILES for N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide is N/C(=N\C(=O)CN1CCC(F)CC1)c1cc(Cl)c2c(c1)CN(Cc1ccc(OC(F)(F)F)cc1)C2=O.
What is the InChIKey of N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide?
The InChIKey is VUOTZSCVNDMNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF4N4O3/c25-19-10-15(22(30)31-20(34)13-32-7-5-17(26)6-8-32)9-16-12-33(23(35)21(16)19)11-14-1-3-18(4-2-14)36-24(27,28)29/h1-4,9-10,17H,5-8,11-13H2,(H2,30,31,34).
What are the key properties of N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide?
N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide has a molecular weight of 526.92 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide is sourced from PubChem (CID 58337253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).