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

C22H23F3N2OS — CID 170293763

IUPAC[2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
SMILESCSNC1CCCN(C(=O)C2CC2c2ccc(F)cc2-c2c(F)cccc2F)C1
InChIInChI=1S/C22H23F3N2OS/c1-29-26-14-4-3-9-27(12-14)22(28)18-11-16(18)15-8-7-13(23)10-17(15)21-19(24)5-2-6-20(21)25/h2,5-8,10,14,16,18,26H,3-4,9,11-12H2,1H3
InChIKeySUHREKJDXKRFMR-UHFFFAOYSA-N
MW420.50 g/mol
LogP4.73
Rot. Bonds5

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

[2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone (PubChem CID 170293763) has the molecular formula C22H23F3N2OS and a molecular weight of 420.50 g/mol. Its IUPAC name is [2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
PubChem CID170293763
Molecular FormulaC22H23F3N2OS
Molecular Weight420.50 g/mol
Exact Mass420.15
IUPAC Name[2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
SMILESCSNC1CCCN(C(=O)C2CC2c2ccc(F)cc2-c2c(F)cccc2F)C1
InChIInChI=1S/C22H23F3N2OS/c1-29-26-14-4-3-9-27(12-14)22(28)18-11-16(18)15-8-7-13(23)10-17(15)21-19(24)5-2-6-20(21)25/h2,5-8,10,14,16,18,26H,3-4,9,11-12H2,1H3
InChIKeySUHREKJDXKRFMR-UHFFFAOYSA-N
XLogP4.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone
CID 174141609
[2-[2-(3,5-difluorophenyl)phenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
CID 169240140
[2-(2-fluoro-6-phenylphenyl)cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
CID 169239911
N-[(4R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176849009
1-bromo-N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176849010
[2-[3-(difluoromethyl)-2-phenylphenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
CID 169240184
N-[1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176848225
N-[(4S)-1-[(1R,2R)-2-[4-(difluoromethyl)-2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848621
[2-[3-(2-fluorophenyl)thiolan-2-yl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
CID 170294021
N-[(3S)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176848935
N-[(3R,4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylazepan-4-yl]methanesulfonamide
CID 176848728
[2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[3-(ethylsulfanyliminomethyl)piperidin-1-yl]methanone
CID 174141636

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone?
The IUPAC name of [2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone (CID 170293763) is [2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone?
The canonical SMILES for [2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone is CSNC1CCCN(C(=O)C2CC2c2ccc(F)cc2-c2c(F)cccc2F)C1.
What is the InChIKey of [2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone?
The InChIKey is SUHREKJDXKRFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2OS/c1-29-26-14-4-3-9-27(12-14)22(28)18-11-16(18)15-8-7-13(23)10-17(15)21-19(24)5-2-6-20(21)25/h2,5-8,10,14,16,18,26H,3-4,9,11-12H2,1H3.
What are the key properties of [2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone?
[2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone has a molecular weight of 420.50 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 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-(methylsulfanylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 170293763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).