N-[(3-chlorophenyl)methyl]-1'-(3,3-difluoropropyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine

C23H26ClF2N3 — CID 147373767

IUPACN-[(3-chlorophenyl)methyl]-1'-(3,3-difluoropropyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine
SMILESFC(F)CCN1CCC2(CC1)Cc1ccccc1N/C2=N\Cc1cccc(Cl)c1
InChIInChI=1S/C23H26ClF2N3/c24-19-6-3-4-17(14-19)16-27-22-23(15-18-5-1-2-7-20(18)28-22)9-12-29(13-10-23)11-8-21(25)26/h1-7,14,21H,8-13,15-16H2,(H,27,28)
InChIKeyDJPNRFYNODMZSO-UHFFFAOYSA-N
MW417.93 g/mol
LogP5.64
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-1'-(3,3-difluoropropyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine

N-[(3-chlorophenyl)methyl]-1'-(3,3-difluoropropyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine (PubChem CID 147373767) has the molecular formula C23H26ClF2N3 and a molecular weight of 417.93 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-1'-(3,3-difluoropropyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-1'-(3,3-difluoropropyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine
PubChem CID147373767
Molecular FormulaC23H26ClF2N3
Molecular Weight417.93 g/mol
Exact Mass417.18
IUPAC NameN-[(3-chlorophenyl)methyl]-1'-(3,3-difluoropropyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine
SMILESFC(F)CCN1CCC2(CC1)Cc1ccccc1N/C2=N\Cc1cccc(Cl)c1
InChIInChI=1S/C23H26ClF2N3/c24-19-6-3-4-17(14-19)16-27-22-23(15-18-5-1-2-7-20(18)28-22)9-12-29(13-10-23)11-8-21(25)26/h1-7,14,21H,8-13,15-16H2,(H,27,28)
InChIKeyDJPNRFYNODMZSO-UHFFFAOYSA-N
XLogP5.64
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.93
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-1'-(3,3-difluoropropyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-1'-(3,3-difluoropropyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine (CID 147373767) is N-[(3-chlorophenyl)methyl]-1'-(3,3-difluoropropyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-1'-(3,3-difluoropropyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-1'-(3,3-difluoropropyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine is FC(F)CCN1CCC2(CC1)Cc1ccccc1N/C2=N\Cc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-1'-(3,3-difluoropropyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine?
The InChIKey is DJPNRFYNODMZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF2N3/c24-19-6-3-4-17(14-19)16-27-22-23(15-18-5-1-2-7-20(18)28-22)9-12-29(13-10-23)11-8-21(25)26/h1-7,14,21H,8-13,15-16H2,(H,27,28).
What are the key properties of N-[(3-chlorophenyl)methyl]-1'-(3,3-difluoropropyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine?
N-[(3-chlorophenyl)methyl]-1'-(3,3-difluoropropyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine has a molecular weight of 417.93 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-1'-(3,3-difluoropropyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine is sourced from PubChem (CID 147373767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).