[2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone

C23H23F3N2OS — CID 174141609

IUPAC[2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone
SMILESCSN=CC1CCCN(C(=O)C2CC2c2ccc(F)cc2-c2c(F)cccc2F)C1
InChIInChI=1S/C23H23F3N2OS/c1-30-27-12-14-4-3-9-28(13-14)23(29)19-11-17(19)16-8-7-15(24)10-18(16)22-20(25)5-2-6-21(22)26/h2,5-8,10,12,14,17,19H,3-4,9,11,13H2,1H3
InChIKeyOAJFBRHNZKXYLS-UHFFFAOYSA-N
MW432.51 g/mol
LogP5.46
Rot. Bonds5

About [2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone

[2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone (PubChem CID 174141609) has the molecular formula C23H23F3N2OS and a molecular weight of 432.51 g/mol. Its IUPAC name is [2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone
PubChem CID174141609
Molecular FormulaC23H23F3N2OS
Molecular Weight432.51 g/mol
Exact Mass432.15
IUPAC Name[2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone
SMILESCSN=CC1CCCN(C(=O)C2CC2c2ccc(F)cc2-c2c(F)cccc2F)C1
InChIInChI=1S/C23H23F3N2OS/c1-30-27-12-14-4-3-9-28(13-14)23(29)19-11-17(19)16-8-7-15(24)10-18(16)22-20(25)5-2-6-21(22)26/h2,5-8,10,12,14,17,19H,3-4,9,11,13H2,1H3
InChIKeyOAJFBRHNZKXYLS-UHFFFAOYSA-N
XLogP5.46
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone?
The IUPAC name of [2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone (CID 174141609) is [2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for [2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone is CSN=CC1CCCN(C(=O)C2CC2c2ccc(F)cc2-c2c(F)cccc2F)C1.
What is the InChIKey of [2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone?
The InChIKey is OAJFBRHNZKXYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2OS/c1-30-27-12-14-4-3-9-28(13-14)23(29)19-11-17(19)16-8-7-15(24)10-18(16)22-20(25)5-2-6-21(22)26/h2,5-8,10,12,14,17,19H,3-4,9,11,13H2,1H3.
What are the key properties of [2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone?
[2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone has a molecular weight of 432.51 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 174141609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).