[2-[3-(difluoromethyl)-2-phenylphenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone

C23H26F2N2OS — CID 169240184

IUPAC[2-[3-(difluoromethyl)-2-phenylphenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
SMILESCSNC1CCCN(C(=O)C2CC2c2cccc(C(F)F)c2-c2ccccc2)C1
InChIInChI=1S/C23H26F2N2OS/c1-29-26-16-9-6-12-27(14-16)23(28)20-13-19(20)17-10-5-11-18(22(24)25)21(17)15-7-3-2-4-8-15/h2-5,7-8,10-11,16,19-20,22,26H,6,9,12-14H2,1H3
InChIKeyRQFDTAHVXWGRGX-UHFFFAOYSA-N
MW416.54 g/mol
LogP5.25
Rot. Bonds6

About [2-[3-(difluoromethyl)-2-phenylphenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone

[2-[3-(difluoromethyl)-2-phenylphenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone (PubChem CID 169240184) has the molecular formula C23H26F2N2OS and a molecular weight of 416.54 g/mol. Its IUPAC name is [2-[3-(difluoromethyl)-2-phenylphenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[3-(difluoromethyl)-2-phenylphenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
PubChem CID169240184
Molecular FormulaC23H26F2N2OS
Molecular Weight416.54 g/mol
Exact Mass416.17
IUPAC Name[2-[3-(difluoromethyl)-2-phenylphenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
SMILESCSNC1CCCN(C(=O)C2CC2c2cccc(C(F)F)c2-c2ccccc2)C1
InChIInChI=1S/C23H26F2N2OS/c1-29-26-16-9-6-12-27(14-16)23(28)20-13-19(20)17-10-5-11-18(22(24)25)21(17)15-7-3-2-4-8-15/h2-5,7-8,10-11,16,19-20,22,26H,6,9,12-14H2,1H3
InChIKeyRQFDTAHVXWGRGX-UHFFFAOYSA-N
XLogP5.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 55.25
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-fluoro-6-phenylphenyl)cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
CID 169239911
[2-[2-(3,5-difluorophenyl)phenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
CID 169240140
[2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
CID 170293763
N-[(3S)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176848935
N-[(3S)-1-[(1S,2S)-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176849179
[2-[3-(2-fluorophenyl)thiolan-2-yl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
CID 170294021
N-[(4R)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848898
N-[1-[2-[2-(4-methylphenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176848633
1-bromo-N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176849010
1-[2-(2-methylphenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 84588684
CID 169240147
CID 169240147
N-[(4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848956

Frequently Asked Questions

What is the IUPAC name of [2-[3-(difluoromethyl)-2-phenylphenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone?
The IUPAC name of [2-[3-(difluoromethyl)-2-phenylphenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone (CID 169240184) is [2-[3-(difluoromethyl)-2-phenylphenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [2-[3-(difluoromethyl)-2-phenylphenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone?
The canonical SMILES for [2-[3-(difluoromethyl)-2-phenylphenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone is CSNC1CCCN(C(=O)C2CC2c2cccc(C(F)F)c2-c2ccccc2)C1.
What is the InChIKey of [2-[3-(difluoromethyl)-2-phenylphenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone?
The InChIKey is RQFDTAHVXWGRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2OS/c1-29-26-16-9-6-12-27(14-16)23(28)20-13-19(20)17-10-5-11-18(22(24)25)21(17)15-7-3-2-4-8-15/h2-5,7-8,10-11,16,19-20,22,26H,6,9,12-14H2,1H3.
What are the key properties of [2-[3-(difluoromethyl)-2-phenylphenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone?
[2-[3-(difluoromethyl)-2-phenylphenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone has a molecular weight of 416.54 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(difluoromethyl)-2-phenylphenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 169240184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).