N-[amino-[2-[(3R)-3-(3-chlorophenyl)piperidin-4-yl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide

C22H20ClF3N4O2 — CID 162615207

IUPACN-[amino-[2-[(3R)-3-(3-chlorophenyl)piperidin-4-yl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide
SMILESN/C(=N\C(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CCNC[C@H]1c1cccc(Cl)c1)C2
InChIInChI=1S/C22H20ClF3N4O2/c23-15-3-1-2-12(8-15)17-10-28-7-6-18(17)30-11-14-5-4-13(9-16(14)20(30)31)19(27)29-21(32)22(24,25)26/h1-5,8-9,17-18,28H,6-7,10-11H2,(H2,27,29,32)/t17-,18?/m0/s1
InChIKeyVCOVLVCKLFUUAZ-ZENAZSQFSA-N
MW464.88 g/mol
LogP3.24
Rot. Bonds3

About N-[amino-[2-[(3R)-3-(3-chlorophenyl)piperidin-4-yl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide

N-[amino-[2-[(3R)-3-(3-chlorophenyl)piperidin-4-yl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide (PubChem CID 162615207) has the molecular formula C22H20ClF3N4O2 and a molecular weight of 464.88 g/mol. Its IUPAC name is N-[amino-[2-[(3R)-3-(3-chlorophenyl)piperidin-4-yl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[amino-[2-[(3R)-3-(3-chlorophenyl)piperidin-4-yl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide
PubChem CID162615207
Molecular FormulaC22H20ClF3N4O2
Molecular Weight464.88 g/mol
Exact Mass464.12
IUPAC NameN-[amino-[2-[(3R)-3-(3-chlorophenyl)piperidin-4-yl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide
SMILESN/C(=N\C(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CCNC[C@H]1c1cccc(Cl)c1)C2
InChIInChI=1S/C22H20ClF3N4O2/c23-15-3-1-2-12(8-15)17-10-28-7-6-18(17)30-11-14-5-4-13(9-16(14)20(30)31)19(27)29-21(32)22(24,25)26/h1-5,8-9,17-18,28H,6-7,10-11H2,(H2,27,29,32)/t17-,18?/m0/s1
InChIKeyVCOVLVCKLFUUAZ-ZENAZSQFSA-N
XLogP3.24
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.88
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-[(3R)-3-(3-chlorophenyl)piperidin-4-yl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[amino-[2-[(3R)-3-(3-chlorophenyl)piperidin-4-yl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide (CID 162615207) is N-[amino-[2-[(3R)-3-(3-chlorophenyl)piperidin-4-yl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[amino-[2-[(3R)-3-(3-chlorophenyl)piperidin-4-yl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[amino-[2-[(3R)-3-(3-chlorophenyl)piperidin-4-yl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide is N/C(=N\C(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CCNC[C@H]1c1cccc(Cl)c1)C2.
What is the InChIKey of N-[amino-[2-[(3R)-3-(3-chlorophenyl)piperidin-4-yl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide?
The InChIKey is VCOVLVCKLFUUAZ-ZENAZSQFSA-N. The full InChI is InChI=1S/C22H20ClF3N4O2/c23-15-3-1-2-12(8-15)17-10-28-7-6-18(17)30-11-14-5-4-13(9-16(14)20(30)31)19(27)29-21(32)22(24,25)26/h1-5,8-9,17-18,28H,6-7,10-11H2,(H2,27,29,32)/t17-,18?/m0/s1.
What are the key properties of N-[amino-[2-[(3R)-3-(3-chlorophenyl)piperidin-4-yl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide?
N-[amino-[2-[(3R)-3-(3-chlorophenyl)piperidin-4-yl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide has a molecular weight of 464.88 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[2-[(3R)-3-(3-chlorophenyl)piperidin-4-yl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 162615207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).